4-[[3-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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 164539006

IUPAC4-[[3-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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(NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1)/C(F)=C/CN1CCCCC1
InChIInChI=1S/C37H44FN9O3/c38-31(11-16-45-13-2-1-3-14-45)36(48)43-29-5-4-15-46(24-29)23-26-10-12-39-33(21-26)37(49)42-28-8-6-27(7-9-28)32-22-30-34(44-32)40-25-41-35(30)47-17-19-50-20-18-47/h6-12,21-22,25,29H,1-5,13-20,23-24H2,(H,42,49)(H,43,48)(H,40,41,44)/b31-11-
InChIKeyHPNLZDVFFNTXQB-VWDPFFEDSA-N
MW681.82 g/mol
LogP4.53
Rot. Bonds10

About 4-[[3-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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 164539006) has the molecular formula C37H44FN9O3 and a molecular weight of 681.82 g/mol. Its IUPAC name is 4-[[3-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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 CID164539006
Molecular FormulaC37H44FN9O3
Molecular Weight681.82 g/mol
Exact Mass681.36
IUPAC Name4-[[3-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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(NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1)/C(F)=C/CN1CCCCC1
InChIInChI=1S/C37H44FN9O3/c38-31(11-16-45-13-2-1-3-14-45)36(48)43-29-5-4-15-46(24-29)23-26-10-12-39-33(21-26)37(49)42-28-8-6-27(7-9-28)32-22-30-34(44-32)40-25-41-35(30)47-17-19-50-20-18-47/h6-12,21-22,25,29H,1-5,13-20,23-24H2,(H,42,49)(H,43,48)(H,40,41,44)/b31-11-
InChIKeyHPNLZDVFFNTXQB-VWDPFFEDSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[3-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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

CID 68029831
CID 68029831
CID 86269224
CID 86269224
CID 124081865
CID 124081865
CID 44599690
CID 44599690
CID 44182308
CID 44182308
CID 129012086
CID 129012086
CID 44520825
CID 44520825
CID 89798202
CID 89798202
CID 44600010
CID 44600010
CID 44600166
CID 44600166
CID 44600649
CID 44600649
CID 155166666
CID 155166666

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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 164539006) is 4-[[3-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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(NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1)/C(F)=C/CN1CCCCC1.
What is the InChIKey of 4-[[3-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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 HPNLZDVFFNTXQB-VWDPFFEDSA-N. The full InChI is InChI=1S/C37H44FN9O3/c38-31(11-16-45-13-2-1-3-14-45)36(48)43-29-5-4-15-46(24-29)23-26-10-12-39-33(21-26)37(49)42-28-8-6-27(7-9-28)32-22-30-34(44-32)40-25-41-35(30)47-17-19-50-20-18-47/h6-12,21-22,25,29H,1-5,13-20,23-24H2,(H,42,49)(H,43,48)(H,40,41,44)/b31-11-.
What are the key properties of 4-[[3-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(Z)-2-fluoro-4-piperidin-1-ylbut-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 164539006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).