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

C30H34N8O2 — CID 72948320

IUPACN-[3-[[2-[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)cc3)nc3[nH]cc(N4CCCC4)c23)c1
InChIInChI=1S/C30H34N8O2/c1-3-26(39)32-22-7-6-8-24(19-22)40-29-27-25(38-13-4-5-14-38)20-31-28(27)34-30(35-29)33-21-9-11-23(12-10-21)37-17-15-36(2)16-18-37/h3,6-12,19-20H,1,4-5,13-18H2,2H3,(H,32,39)(H2,31,33,34,35)
InChIKeyKARQYIZIHFFBDR-UHFFFAOYSA-N
MW538.66 g/mol
LogP4.97
Rot. Bonds8

About N-[3-[[2-[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-[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 72948320) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[3-[[2-[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-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID72948320
Molecular FormulaC30H34N8O2
Molecular Weight538.66 g/mol
Exact Mass538.28
IUPAC NameN-[3-[[2-[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)cc3)nc3[nH]cc(N4CCCC4)c23)c1
InChIInChI=1S/C30H34N8O2/c1-3-26(39)32-22-7-6-8-24(19-22)40-29-27-25(38-13-4-5-14-38)20-31-28(27)34-30(35-29)33-21-9-11-23(12-10-21)37-17-15-36(2)16-18-37/h3,6-12,19-20H,1,4-5,13-18H2,2H3,(H,32,39)(H2,31,33,34,35)
InChIKeyKARQYIZIHFFBDR-UHFFFAOYSA-N
XLogP4.97
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 54.97
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-[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-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 72948320) is N-[3-[[2-[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-[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-[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)cc3)nc3[nH]cc(N4CCCC4)c23)c1.
What is the InChIKey of N-[3-[[2-[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 KARQYIZIHFFBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-3-26(39)32-22-7-6-8-24(19-22)40-29-27-25(38-13-4-5-14-38)20-31-28(27)34-30(35-29)33-21-9-11-23(12-10-21)37-17-15-36(2)16-18-37/h3,6-12,19-20H,1,4-5,13-18H2,2H3,(H,32,39)(H2,31,33,34,35).
What are the key properties of N-[3-[[2-[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-[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 538.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[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 72948320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).