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

C31H33FN8O3 — CID 154988946

IUPAC3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
SMILESC=CC(=O)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2F)C1
InChIInChI=1S/C31H33FN8O3/c1-2-26(41)36-23-4-3-11-39(18-23)17-21-9-10-33-28(27(21)32)31(42)37-22-7-5-20(6-8-22)25-16-24-29(38-25)34-19-35-30(24)40-12-14-43-15-13-40/h2,5-10,16,19,23H,1,3-4,11-15,17-18H2,(H,36,41)(H,37,42)(H,34,35,38)
InChIKeyUCHAPKIFCNUMOZ-UHFFFAOYSA-N
MW584.66 g/mol
LogP3.51
Rot. Bonds8

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

3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 154988946) has the molecular formula C31H33FN8O3 and a molecular weight of 584.66 g/mol. Its IUPAC name is 3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
PubChem CID154988946
Molecular FormulaC31H33FN8O3
Molecular Weight584.66 g/mol
Exact Mass584.27
IUPAC Name3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
SMILESC=CC(=O)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2F)C1
InChIInChI=1S/C31H33FN8O3/c1-2-26(41)36-23-4-3-11-39(18-23)17-21-9-10-33-28(27(21)32)31(42)37-22-7-5-20(6-8-22)25-16-24-29(38-25)34-19-35-30(24)40-12-14-43-15-13-40/h2,5-10,16,19,23H,1,3-4,11-15,17-18H2,(H,36,41)(H,37,42)(H,34,35,38)
InChIKeyUCHAPKIFCNUMOZ-UHFFFAOYSA-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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Related Compounds

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CID 68029831
Lerociclib
CID 86269224
Trilaciclib dihydrochloride
CID 124081865
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
Bay-707
CID 129012086
Pyrazolo pyrimidine, 5v
CID 44520825
Spiro[cyclohexane-1,9'(6'H)-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one, 7',8'-dihydro-2'-[[5-(1-piperazinyl)-2-pyridinyl]amino]-
CID 89798202
N-[2-(Dimethylamino)ethyl]-4-({[4-(7-ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzamide
CID 44600010
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazin-1-ylcarbonyl)phenyl]urea
CID 44600166
N-[2-(Dimethylamino)ethyl]-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CID 44600649
2-(2,6-Difluorophenyl)-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341389

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (CID 154988946) is 3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is C=CC(=O)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2F)C1.
What is the InChIKey of 3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
The InChIKey is UCHAPKIFCNUMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O3/c1-2-26(41)36-23-4-3-11-39(18-23)17-21-9-10-33-28(27(21)32)31(42)37-22-7-5-20(6-8-22)25-16-24-29(38-25)34-19-35-30(24)40-12-14-43-15-13-40/h2,5-10,16,19,23H,1,3-4,11-15,17-18H2,(H,36,41)(H,37,42)(H,34,35,38).
What are the key properties of 3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?
3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[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 3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 154988946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).