5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide

C50H52N13O4+ — CID 123823704

IUPAC5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide
SMILESCN(CCCN1CCOCC1)C(=O)c1cc2cc(Nc3nc(-c4ccccn4)cc[n+]3-c3ccc(-c4ccnc(Nc5ccc6[nH]c(C(=O)NCC7CCOCC7)cc6c5)n4)nc3)ccc2[nH]1
InChIInChI=1S/C50H51N13O4/c1-61(18-4-19-62-21-25-67-26-22-62)48(65)46-30-35-28-37(7-10-40(35)58-46)56-50-60-44(41-5-2-3-16-51-41)13-20-63(50)38-8-11-42(53-32-38)43-12-17-52-49(59-43)55-36-6-9-39-34(27-36)29-45(57-39)47(64)54-31-33-14-23-66-24-15-33/h2-3,5-13,16-17,20,27-30,32-33H,4,14-15,18-19,21-26,31H2,1H3,(H4,51,52,53,54,55,56,57,58,59,60,64,65)/p+1
InChIKeyIJQYEWDTFUIHKG-UHFFFAOYSA-O
MW899.05 g/mol
LogP6.67
Rot. Bonds15

About 5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide

5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide (PubChem CID 123823704) has the molecular formula C50H52N13O4+ and a molecular weight of 899.05 g/mol. Its IUPAC name is 5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide
PubChem CID123823704
Molecular FormulaC50H52N13O4+
Molecular Weight899.05 g/mol
Exact Mass898.43
IUPAC Name5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide
SMILESCN(CCCN1CCOCC1)C(=O)c1cc2cc(Nc3nc(-c4ccccn4)cc[n+]3-c3ccc(-c4ccnc(Nc5ccc6[nH]c(C(=O)NCC7CCOCC7)cc6c5)n4)nc3)ccc2[nH]1
InChIInChI=1S/C50H51N13O4/c1-61(18-4-19-62-21-25-67-26-22-62)48(65)46-30-35-28-37(7-10-40(35)58-46)56-50-60-44(41-5-2-3-16-51-41)13-20-63(50)38-8-11-42(53-32-38)43-12-17-52-49(59-43)55-36-6-9-39-34(27-36)29-45(57-39)47(64)54-31-33-14-23-66-24-15-33/h2-3,5-13,16-17,20,27-30,32-33H,4,14-15,18-19,21-26,31H2,1H3,(H4,51,52,53,54,55,56,57,58,59,60,64,65)/p+1
InChIKeyIJQYEWDTFUIHKG-UHFFFAOYSA-O
XLogP6.67
TPSA195.08 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.05
LogP ≤ 56.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-[[(4-Methyl-1-piperazinyl)carbonyl]amino]indol-2-yl]carbonyl]-4-[N-ethyl-N-[3-[(1,1-dimethylethyl)amino]-2-pyridinyl]amino]piperidine
CID 462978
N-[2-[4-[ethyl-[3-(ethylamino)-2-pyridyl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]-4-methyl-piperazine-1-carboxamide
CID 462974
1-[[5-[[(4-Methyl-1-piperazinyl)carbonyl]amino]indol-2-yl]carbonyl]-4-[N-ethyl-N-[3-[(1-methylethyl)amino]-2-pyridinyl]amino]piperidine
CID 462976
N-[2-({4-[[3-(Isopropylamino)pyridin-2-yl](propyl)amino]piperidin-1-yl}carbonyl)-1H-indol-5-yl]-4-methylpiperazine-1-carboxamide
CID 462980
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 28d
CID 5329252
3-[6-[9-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166628
3-[6-[10-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166666
3-[6-[10-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166671
3-[6-[4-[[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166675
3-[6-[4-[2-[3-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166712
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166727
3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166790

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide (CID 123823704) is 5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide is CN(CCCN1CCOCC1)C(=O)c1cc2cc(Nc3nc(-c4ccccn4)cc[n+]3-c3ccc(-c4ccnc(Nc5ccc6[nH]c(C(=O)NCC7CCOCC7)cc6c5)n4)nc3)ccc2[nH]1.
What is the InChIKey of 5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide?
The InChIKey is IJQYEWDTFUIHKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H51N13O4/c1-61(18-4-19-62-21-25-67-26-22-62)48(65)46-30-35-28-37(7-10-40(35)58-46)56-50-60-44(41-5-2-3-16-51-41)13-20-63(50)38-8-11-42(53-32-38)43-12-17-52-49(59-43)55-36-6-9-39-34(27-36)29-45(57-39)47(64)54-31-33-14-23-66-24-15-33/h2-3,5-13,16-17,20,27-30,32-33H,4,14-15,18-19,21-26,31H2,1H3,(H4,51,52,53,54,55,56,57,58,59,60,64,65)/p+1.
What are the key properties of 5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide?
5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide has a molecular weight of 899.05 g/mol, XLogP of 6.67, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-[2-[[2-[methyl(3-morpholin-4-ylpropyl)carbamoyl]-1H-indol-5-yl]amino]-4-pyridin-2-ylpyrimidin-1-ium-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 123823704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).