N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C31H35FN8O2 — CID 72948867

IUPACN-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCCC4)c23)c1
InChIInChI=1S/C31H35FN8O2/c1-3-27(41)34-21-8-7-9-23(18-21)42-30-28-26(39-12-5-4-6-13-39)20-33-29(28)36-31(37-30)35-22-10-11-25(24(32)19-22)40-16-14-38(2)15-17-40/h3,7-11,18-20H,1,4-6,12-17H2,2H3,(H,34,41)(H2,33,35,36,37)
InChIKeyOSKRLMPMNNECGD-UHFFFAOYSA-N
MW570.67 g/mol
LogP5.50
Rot. Bonds8

About N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 72948867) has the molecular formula C31H35FN8O2 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID72948867
Molecular FormulaC31H35FN8O2
Molecular Weight570.67 g/mol
Exact Mass570.29
IUPAC NameN-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCCC4)c23)c1
InChIInChI=1S/C31H35FN8O2/c1-3-27(41)34-21-8-7-9-23(18-21)42-30-28-26(39-12-5-4-6-13-39)20-33-29(28)36-31(37-30)35-22-10-11-25(24(32)19-22)40-16-14-38(2)15-17-40/h3,7-11,18-20H,1,4-6,12-17H2,2H3,(H,34,41)(H2,33,35,36,37)
InChIKeyOSKRLMPMNNECGD-UHFFFAOYSA-N
XLogP5.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 72948867) is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCCC4)c23)c1.
What is the InChIKey of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is OSKRLMPMNNECGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O2/c1-3-27(41)34-21-8-7-9-23(18-21)42-30-28-26(39-12-5-4-6-13-39)20-33-29(28)36-31(37-30)35-22-10-11-25(24(32)19-22)40-16-14-38(2)15-17-40/h3,7-11,18-20H,1,4-6,12-17H2,2H3,(H,34,41)(H2,33,35,36,37).
What are the key properties of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 570.67 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 72948867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).