[5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

C54H58N14O3 — CID 123886286

IUPAC[5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc2cc(Nc3nccc(-c4ccc(-c5cc(-c6ccccn6)nc(Nc6ccc7[nH]c(C(O)N8CCC(CN9CCOCC9)CC8)cc7c6)n5)cn4)n3)ccc2[nH]1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C54H58N14O3/c69-51(67-20-13-35(14-21-67)33-65-23-25-71-26-24-65)49-29-38-28-40(8-11-42(38)60-49)59-54-63-47(31-48(64-54)44-5-1-2-16-55-44)36-6-9-45(57-32-36)46-12-17-56-53(62-46)58-39-7-10-43-37(27-39)30-50(61-43)52(70)68-22-15-41(34-68)66-18-3-4-19-66/h1-2,5-12,16-17,27-32,35,41,51,60-61,69H,3-4,13-15,18-26,33-34H2,(H,56,58,62)(H,59,63,64)
InChIKeyILRBFEUANJREGT-UHFFFAOYSA-N
MW951.15 g/mol
LogP7.85
Rot. Bonds13

About [5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

[5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 123886286) has the molecular formula C54H58N14O3 and a molecular weight of 951.15 g/mol. Its IUPAC name is [5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
PubChem CID123886286
Molecular FormulaC54H58N14O3
Molecular Weight951.15 g/mol
Exact Mass950.48
IUPAC Name[5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc2cc(Nc3nccc(-c4ccc(-c5cc(-c6ccccn6)nc(Nc6ccc7[nH]c(C(O)N8CCC(CN9CCOCC9)CC8)cc7c6)n5)cn4)n3)ccc2[nH]1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C54H58N14O3/c69-51(67-20-13-35(14-21-67)33-65-23-25-71-26-24-65)49-29-38-28-40(8-11-42(38)60-49)59-54-63-47(31-48(64-54)44-5-1-2-16-55-44)36-6-9-45(57-32-36)46-12-17-56-53(62-46)58-39-7-10-43-37(27-39)30-50(61-43)52(70)68-22-15-41(34-68)66-18-3-4-19-66/h1-2,5-12,16-17,27-32,35,41,51,60-61,69H,3-4,13-15,18-26,33-34H2,(H,56,58,62)(H,59,63,64)
InChIKeyILRBFEUANJREGT-UHFFFAOYSA-N
XLogP7.85
TPSA192.47 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.15
LogP ≤ 57.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze [5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-morpholin-4-ylpiperidin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 60142746
[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 60143001
{5-[4-(4-methoxymethyl-pyridin-2-yl)-pyrimidin-2-ylamino]-1H-indol-2-yl}-(4-methyl-piperazin-1-yl)-methanone
CID 68296624
[3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233697
N-(1,3-dimorpholin-4-ylpropan-2-yl)-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
CID 71233706
[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone
CID 71233736
[4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233741
5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide
CID 71233757
[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233774
1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone
CID 71233781
5-[[4-[5-(hydroxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide
CID 71235837
2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 71557304

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (CID 123886286) is [5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is O=C(c1cc2cc(Nc3nccc(-c4ccc(-c5cc(-c6ccccn6)nc(Nc6ccc7[nH]c(C(O)N8CCC(CN9CCOCC9)CC8)cc7c6)n5)cn4)n3)ccc2[nH]1)N1CCC(N2CCCC2)C1.
What is the InChIKey of [5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is ILRBFEUANJREGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N14O3/c69-51(67-20-13-35(14-21-67)33-65-23-25-71-26-24-65)49-29-38-28-40(8-11-42(38)60-49)59-54-63-47(31-48(64-54)44-5-1-2-16-55-44)36-6-9-45(57-32-36)46-12-17-56-53(62-46)58-39-7-10-43-37(27-39)30-50(61-43)52(70)68-22-15-41(34-68)66-18-3-4-19-66/h1-2,5-12,16-17,27-32,35,41,51,60-61,69H,3-4,13-15,18-26,33-34H2,(H,56,58,62)(H,59,63,64).
What are the key properties of [5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
[5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 951.15 g/mol, XLogP of 7.85, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[5-[2-[[2-[hydroxy-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 123886286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).