2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine

C34H40ClFN10O — CID 122541061

IUPAC2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CNc5ccncc5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C34H40ClFN10O/c1-21(37)3-2-4-23-15-28(31(36)29(35)16-23)30-17-24-20-46(34(47)45-32(24)44-30)27-7-5-22(6-8-27)18-42-26(11-14-41-33(38)39)19-43-25-9-12-40-13-10-25/h5-10,12-13,15-17,20-21,26,42H,2-4,11,14,18-19,37H2,1H3,(H,40,43)(H4,38,39,41)(H,44,45,47)/t21-,26+/m0/s1
InChIKeyVCIXZQNLBQEIPB-HFZDXXHNSA-N
MW659.21 g/mol
LogP4.47
Rot. Bonds15

About 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine

2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine (PubChem CID 122541061) has the molecular formula C34H40ClFN10O and a molecular weight of 659.21 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine.

Molecular Properties

Compound Name2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine
PubChem CID122541061
Molecular FormulaC34H40ClFN10O
Molecular Weight659.21 g/mol
Exact Mass658.31
IUPAC Name2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CNc5ccncc5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C34H40ClFN10O/c1-21(37)3-2-4-23-15-28(31(36)29(35)16-23)30-17-24-20-46(34(47)45-32(24)44-30)27-7-5-22(6-8-27)18-42-26(11-14-41-33(38)39)19-43-25-9-12-40-13-10-25/h5-10,12-13,15-17,20-21,26,42H,2-4,11,14,18-19,37H2,1H3,(H,40,43)(H4,38,39,41)(H,44,45,47)/t21-,26+/m0/s1
InChIKeyVCIXZQNLBQEIPB-HFZDXXHNSA-N
XLogP4.47
TPSA178.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.21
LogP ≤ 54.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine?
The IUPAC name of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine (CID 122541061) is 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine.
What is the SMILES notation for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine?
The canonical SMILES for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CNc5ccncc5)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine?
The InChIKey is VCIXZQNLBQEIPB-HFZDXXHNSA-N. The full InChI is InChI=1S/C34H40ClFN10O/c1-21(37)3-2-4-23-15-28(31(36)29(35)16-23)30-17-24-20-46(34(47)45-32(24)44-30)27-7-5-22(6-8-27)18-42-26(11-14-41-33(38)39)19-43-25-9-12-40-13-10-25/h5-10,12-13,15-17,20-21,26,42H,2-4,11,14,18-19,37H2,1H3,(H,40,43)(H4,38,39,41)(H,44,45,47)/t21-,26+/m0/s1.
What are the key properties of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine?
2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine has a molecular weight of 659.21 g/mol, XLogP of 4.47, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(pyridin-4-ylamino)butyl]guanidine is sourced from PubChem (CID 122541061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).