(2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one

C59H70Cl2F2N12O — CID 150130835

IUPAC(2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one
SMILESCCCC(CCC1C=CC=CN1C(CC1CCCC1)C(=O)[C@@H](CC1CCCC1)N1C=CC=CC1CCC(CCC)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C59H70Cl2F2N12O/c1-3-13-41(70-58-49(62)35-68-56(72-58)47-33-66-54-45(47)29-39(60)31-64-54)21-23-43-19-9-11-25-74(43)51(27-37-15-5-6-16-37)53(76)52(28-38-17-7-8-18-38)75-26-12-10-20-44(75)24-22-42(14-4-2)71-59-50(63)36-69-57(73-59)48-34-67-55-46(48)30-40(61)32-65-55/h9-12,19-20,25-26,29-38,41-44,51-52H,3-8,13-18,21-24,27-28H2,1-2H3,(H,64,66)(H,65,67)(H,68,70,72)(H,69,71,73)/t41?,42?,43?,44?,51-,52?/m1/s1
InChIKeyFBEYQQIDONAROZ-HRFSJOKOSA-N
MW1072.19 g/mol
LogP14.34
Rot. Bonds24

About (2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one

(2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one (PubChem CID 150130835) has the molecular formula C59H70Cl2F2N12O and a molecular weight of 1072.19 g/mol. Its IUPAC name is (2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one.

Molecular Properties

Compound Name(2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one
PubChem CID150130835
Molecular FormulaC59H70Cl2F2N12O
Molecular Weight1072.19 g/mol
Exact Mass1070.51
IUPAC Name(2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one
SMILESCCCC(CCC1C=CC=CN1C(CC1CCCC1)C(=O)[C@@H](CC1CCCC1)N1C=CC=CC1CCC(CCC)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C59H70Cl2F2N12O/c1-3-13-41(70-58-49(62)35-68-56(72-58)47-33-66-54-45(47)29-39(60)31-64-54)21-23-43-19-9-11-25-74(43)51(27-37-15-5-6-16-37)53(76)52(28-38-17-7-8-18-38)75-26-12-10-20-44(75)24-22-42(14-4-2)71-59-50(63)36-69-57(73-59)48-34-67-55-46(48)30-40(61)32-65-55/h9-12,19-20,25-26,29-38,41-44,51-52H,3-8,13-18,21-24,27-28H2,1-2H3,(H,64,66)(H,65,67)(H,68,70,72)(H,69,71,73)/t41?,42?,43?,44?,51-,52?/m1/s1
InChIKeyFBEYQQIDONAROZ-HRFSJOKOSA-N
XLogP14.34
TPSA156.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.19
LogP ≤ 514.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one with MolForge

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Related Compounds

1-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propan-2-one
CID 58259132
(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 59422159
(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422183
(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59422229
(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 59422297
(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422359
(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59422377
1-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 67285349
1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 67285351
[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone
CID 67285493
[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone
CID 67285495
[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone
CID 67285496

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one?
The IUPAC name of (2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one (CID 150130835) is (2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one.
What is the SMILES notation for (2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one?
The canonical SMILES for (2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one is CCCC(CCC1C=CC=CN1C(CC1CCCC1)C(=O)[C@@H](CC1CCCC1)N1C=CC=CC1CCC(CCC)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one?
The InChIKey is FBEYQQIDONAROZ-HRFSJOKOSA-N. The full InChI is InChI=1S/C59H70Cl2F2N12O/c1-3-13-41(70-58-49(62)35-68-56(72-58)47-33-66-54-45(47)29-39(60)31-64-54)21-23-43-19-9-11-25-74(43)51(27-37-15-5-6-16-37)53(76)52(28-38-17-7-8-18-38)75-26-12-10-20-44(75)24-22-42(14-4-2)71-59-50(63)36-69-57(73-59)48-34-67-55-46(48)30-40(61)32-65-55/h9-12,19-20,25-26,29-38,41-44,51-52H,3-8,13-18,21-24,27-28H2,1-2H3,(H,64,66)(H,65,67)(H,68,70,72)(H,69,71,73)/t41?,42?,43?,44?,51-,52?/m1/s1.
What are the key properties of (2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one?
(2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one has a molecular weight of 1072.19 g/mol, XLogP of 14.34, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-dicyclopentylpentan-3-one is sourced from PubChem (CID 150130835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).