4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

C37H44FN9O3 — CID 164539411

IUPAC4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
SMILESO=C(/C=C/CN1CCC[C@@H](F)C1)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C37H44FN9O3/c38-28-4-1-13-45(23-28)14-3-6-34(48)42-30-5-2-15-46(24-30)22-26-11-12-39-33(20-26)37(49)43-29-9-7-27(8-10-29)32-21-31-35(44-32)40-25-41-36(31)47-16-18-50-19-17-47/h3,6-12,20-21,25,28,30H,1-2,4-5,13-19,22-24H2,(H,42,48)(H,43,49)(H,40,41,44)/b6-3+/t28-,30?/m1/s1
InChIKeyFGENMGRHFGMTFJ-VJERFOEBSA-N
MW681.82 g/mol
LogP4.18
Rot. Bonds10

About 4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 164539411) has the molecular formula C37H44FN9O3 and a molecular weight of 681.82 g/mol. Its IUPAC name is 4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
PubChem CID164539411
Molecular FormulaC37H44FN9O3
Molecular Weight681.82 g/mol
Exact Mass681.36
IUPAC Name4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
SMILESO=C(/C=C/CN1CCC[C@@H](F)C1)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C37H44FN9O3/c38-28-4-1-13-45(23-28)14-3-6-34(48)42-30-5-2-15-46(24-30)22-26-11-12-39-33(20-26)37(49)43-29-9-7-27(8-10-29)32-21-31-35(44-32)40-25-41-36(31)47-16-18-50-19-17-47/h3,6-12,20-21,25,28,30H,1-2,4-5,13-19,22-24H2,(H,42,48)(H,43,49)(H,40,41,44)/b6-3+/t28-,30?/m1/s1
InChIKeyFGENMGRHFGMTFJ-VJERFOEBSA-N
XLogP4.18
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.82
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide with MolForge

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Related Compounds

Trilaciclib
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
3-[6-[10-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-7-oxa-3,10-diazaspiro[5.6]dodecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166666

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 164539411) is 4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is O=C(/C=C/CN1CCC[C@@H](F)C1)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.
What is the InChIKey of 4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is FGENMGRHFGMTFJ-VJERFOEBSA-N. The full InChI is InChI=1S/C37H44FN9O3/c38-28-4-1-13-45(23-28)14-3-6-34(48)42-30-5-2-15-46(24-30)22-26-11-12-39-33(20-26)37(49)43-29-9-7-27(8-10-29)32-21-31-35(44-32)40-25-41-36(31)47-16-18-50-19-17-47/h3,6-12,20-21,25,28,30H,1-2,4-5,13-19,22-24H2,(H,42,48)(H,43,49)(H,40,41,44)/b6-3+/t28-,30?/m1/s1.
What are the key properties of 4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 681.82 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(E)-4-[(3R)-3-fluoropiperidin-1-yl]but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 164539411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).