N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

C31H33FN8O3 — CID 164539175

IUPACN-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
SMILESC=CC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3F)c2)C1
InChIInChI=1S/C31H33FN8O3/c1-2-28(41)36-22-4-3-9-39(18-22)17-20-7-8-33-27(14-20)31(42)38-25-6-5-21(15-24(25)32)26-16-23-29(37-26)34-19-35-30(23)40-10-12-43-13-11-40/h2,5-8,14-16,19,22H,1,3-4,9-13,17-18H2,(H,36,41)(H,38,42)(H,34,35,37)/t22-/m1/s1
InChIKeyPKJAASVRHOROJE-JOCHJYFZSA-N
MW584.66 g/mol
LogP3.51
Rot. Bonds8

About N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 164539175) has the molecular formula C31H33FN8O3 and a molecular weight of 584.66 g/mol. Its IUPAC name is N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
PubChem CID164539175
Molecular FormulaC31H33FN8O3
Molecular Weight584.66 g/mol
Exact Mass584.27
IUPAC NameN-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
SMILESC=CC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3F)c2)C1
InChIInChI=1S/C31H33FN8O3/c1-2-28(41)36-22-4-3-9-39(18-22)17-20-7-8-33-27(14-20)31(42)38-25-6-5-21(15-24(25)32)26-16-23-29(37-26)34-19-35-30(23)40-10-12-43-13-11-40/h2,5-8,14-16,19,22H,1,3-4,9-13,17-18H2,(H,36,41)(H,38,42)(H,34,35,37)/t22-/m1/s1
InChIKeyPKJAASVRHOROJE-JOCHJYFZSA-N
XLogP3.51
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (CID 164539175) is N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is C=CC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3F)c2)C1.
What is the InChIKey of N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
The InChIKey is PKJAASVRHOROJE-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H33FN8O3/c1-2-28(41)36-22-4-3-9-39(18-22)17-20-7-8-33-27(14-20)31(42)38-25-6-5-21(15-24(25)32)26-16-23-29(37-26)34-19-35-30(23)40-10-12-43-13-11-40/h2,5-8,14-16,19,22H,1,3-4,9-13,17-18H2,(H,36,41)(H,38,42)(H,34,35,37)/t22-/m1/s1.
What are the key properties of N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 584.66 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 164539175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).