3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide

C31H27FN12O2 — CID 129242666

IUPAC3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide
SMILESC[C@@]1(c2ccc(CCC(=O)NCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
InChIInChI=1S/C31H27FN12O2/c1-31(19-11-8-17(9-12-19)10-13-23(45)35-15-22-39-42-43-40-22)24-26(33)36-28(37-27(24)38-30(31)46)25-20-6-4-14-34-29(20)44(41-25)16-18-5-2-3-7-21(18)32/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,35,45)(H,39,40,42,43)(H3,33,36,37,38,46)/t31-/m0/s1
InChIKeyJJUHNLWBAWXCRJ-HKBQPEDESA-N
MW618.64 g/mol
LogP2.68
Rot. Bonds9

About 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide

3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide (PubChem CID 129242666) has the molecular formula C31H27FN12O2 and a molecular weight of 618.64 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide
PubChem CID129242666
Molecular FormulaC31H27FN12O2
Molecular Weight618.64 g/mol
Exact Mass618.24
IUPAC Name3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide
SMILESC[C@@]1(c2ccc(CCC(=O)NCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
InChIInChI=1S/C31H27FN12O2/c1-31(19-11-8-17(9-12-19)10-13-23(45)35-15-22-39-42-43-40-22)24-26(33)36-28(37-27(24)38-30(31)46)25-20-6-4-14-34-29(20)44(41-25)16-18-5-2-3-7-21(18)32/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,35,45)(H,39,40,42,43)(H3,33,36,37,38,46)/t31-/m0/s1
InChIKeyJJUHNLWBAWXCRJ-HKBQPEDESA-N
XLogP2.68
TPSA195.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide?
The IUPAC name of 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide (CID 129242666) is 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide?
The canonical SMILES for 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide is C[C@@]1(c2ccc(CCC(=O)NCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21.
What is the InChIKey of 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide?
The InChIKey is JJUHNLWBAWXCRJ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H27FN12O2/c1-31(19-11-8-17(9-12-19)10-13-23(45)35-15-22-39-42-43-40-22)24-26(33)36-28(37-27(24)38-30(31)46)25-20-6-4-14-34-29(20)44(41-25)16-18-5-2-3-7-21(18)32/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,35,45)(H,39,40,42,43)(H3,33,36,37,38,46)/t31-/m0/s1.
What are the key properties of 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide?
3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide has a molecular weight of 618.64 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-(2H-tetrazol-5-ylmethyl)propanamide is sourced from PubChem (CID 129242666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).