N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide

C32H39ClFN7O2 — CID 166718489

IUPACN'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide
SMILESC/C(N)=N\CCCN[C@@H](CO)c1ccc(-n2cc3cc(-c4cc(CCCC(N)C5CC5)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C32H39ClFN7O2/c1-19(35)37-12-3-13-38-29(18-42)22-8-10-24(11-9-22)41-17-23-16-28(39-31(23)40-32(41)43)25-14-20(15-26(33)30(25)34)4-2-5-27(36)21-6-7-21/h8-11,14-17,21,27,29,38,42H,2-7,12-13,18,36H2,1H3,(H2,35,37)(H,39,40,43)/t27?,29-/m0/s1
InChIKeyZSYZCLNHUVINLZ-ACEFPKFPSA-N
MW608.16 g/mol
LogP4.62
Rot. Bonds14

About N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide

N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide (PubChem CID 166718489) has the molecular formula C32H39ClFN7O2 and a molecular weight of 608.16 g/mol. Its IUPAC name is N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide.

Molecular Properties

Compound NameN'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide
PubChem CID166718489
Molecular FormulaC32H39ClFN7O2
Molecular Weight608.16 g/mol
Exact Mass607.28
IUPAC NameN'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide
SMILESC/C(N)=N\CCCN[C@@H](CO)c1ccc(-n2cc3cc(-c4cc(CCCC(N)C5CC5)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C32H39ClFN7O2/c1-19(35)37-12-3-13-38-29(18-42)22-8-10-24(11-9-22)41-17-23-16-28(39-31(23)40-32(41)43)25-14-20(15-26(33)30(25)34)4-2-5-27(36)21-6-7-21/h8-11,14-17,21,27,29,38,42H,2-7,12-13,18,36H2,1H3,(H2,35,37)(H,39,40,43)/t27?,29-/m0/s1
InChIKeyZSYZCLNHUVINLZ-ACEFPKFPSA-N
XLogP4.62
TPSA147.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.16
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide?
The IUPAC name of N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide (CID 166718489) is N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide.
What is the SMILES notation for N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide?
The canonical SMILES for N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide is C/C(N)=N\CCCN[C@@H](CO)c1ccc(-n2cc3cc(-c4cc(CCCC(N)C5CC5)cc(Cl)c4F)[nH]c3nc2=O)cc1.
What is the InChIKey of N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide?
The InChIKey is ZSYZCLNHUVINLZ-ACEFPKFPSA-N. The full InChI is InChI=1S/C32H39ClFN7O2/c1-19(35)37-12-3-13-38-29(18-42)22-8-10-24(11-9-22)41-17-23-16-28(39-31(23)40-32(41)43)25-14-20(15-26(33)30(25)34)4-2-5-27(36)21-6-7-21/h8-11,14-17,21,27,29,38,42H,2-7,12-13,18,36H2,1H3,(H2,35,37)(H,39,40,43)/t27?,29-/m0/s1.
What are the key properties of N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide?
N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide has a molecular weight of 608.16 g/mol, XLogP of 4.62, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[(1R)-1-[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]ethanimidamide is sourced from PubChem (CID 166718489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).