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

C30H33FN8O2 — CID 72948321

IUPACN-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-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(N4CCCC4)c23)c1
InChIInChI=1S/C30H33FN8O2/c1-3-26(40)33-20-7-6-8-22(17-20)41-29-27-25(38-11-4-5-12-38)19-32-28(27)35-30(36-29)34-21-9-10-24(23(31)18-21)39-15-13-37(2)14-16-39/h3,6-10,17-19H,1,4-5,11-16H2,2H3,(H,33,40)(H2,32,34,35,36)
InChIKeyHXOJLOVOBMQWOX-UHFFFAOYSA-N
MW556.65 g/mol
LogP5.11
Rot. Bonds8

About N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-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-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 72948321) has the molecular formula C30H33FN8O2 and a molecular weight of 556.65 g/mol. Its IUPAC name is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-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-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID72948321
Molecular FormulaC30H33FN8O2
Molecular Weight556.65 g/mol
Exact Mass556.27
IUPAC NameN-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-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(N4CCCC4)c23)c1
InChIInChI=1S/C30H33FN8O2/c1-3-26(40)33-20-7-6-8-22(17-20)41-29-27-25(38-11-4-5-12-38)19-32-28(27)35-30(36-29)34-21-9-10-24(23(31)18-21)39-15-13-37(2)14-16-39/h3,6-10,17-19H,1,4-5,11-16H2,2H3,(H,33,40)(H2,32,34,35,36)
InChIKeyHXOJLOVOBMQWOX-UHFFFAOYSA-N
XLogP5.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.11
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-pyrrolidin-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-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 72948321) is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(N4CCCC4)c23)c1.
What is the InChIKey of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is HXOJLOVOBMQWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2/c1-3-26(40)33-20-7-6-8-22(17-20)41-29-27-25(38-11-4-5-12-38)19-32-28(27)35-30(36-29)34-21-9-10-24(23(31)18-21)39-15-13-37(2)14-16-39/h3,6-10,17-19H,1,4-5,11-16H2,2H3,(H,33,40)(H2,32,34,35,36).
What are the key properties of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-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-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 556.65 g/mol, XLogP of 5.11, 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-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 72948321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).