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

C29H33FN8O2 — CID 72948503

IUPACN-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-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(CN(C)C)c23)c1
InChIInChI=1S/C29H33FN8O2/c1-5-25(39)32-20-7-6-8-22(15-20)40-28-26-19(18-36(2)3)17-31-27(26)34-29(35-28)33-21-9-10-24(23(30)16-21)38-13-11-37(4)12-14-38/h5-10,15-17H,1,11-14,18H2,2-4H3,(H,32,39)(H2,31,33,34,35)
InChIKeyMKBDTRHCEROTFU-UHFFFAOYSA-N
MW544.64 g/mol
LogP4.57
Rot. Bonds9

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

N-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 72948503) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID72948503
Molecular FormulaC29H33FN8O2
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC NameN-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-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(CN(C)C)c23)c1
InChIInChI=1S/C29H33FN8O2/c1-5-25(39)32-20-7-6-8-22(15-20)40-28-26-19(18-36(2)3)17-31-27(26)34-29(35-28)33-21-9-10-24(23(30)16-21)38-13-11-37(4)12-14-38/h5-10,15-17H,1,11-14,18H2,2-4H3,(H,32,39)(H2,31,33,34,35)
InChIKeyMKBDTRHCEROTFU-UHFFFAOYSA-N
XLogP4.57
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.57
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-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 72948503) is N-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-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(CN(C)C)c23)c1.
What is the InChIKey of N-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is MKBDTRHCEROTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c1-5-25(39)32-20-7-6-8-22(15-20)40-28-26-19(18-36(2)3)17-31-27(26)34-29(35-28)33-21-9-10-24(23(30)16-21)38-13-11-37(4)12-14-38/h5-10,15-17H,1,11-14,18H2,2-4H3,(H,32,39)(H2,31,33,34,35).
What are the key properties of N-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 544.64 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[(dimethylamino)methyl]-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 72948503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).