1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide

C27H30FN7O2 — CID 139408464

IUPAC1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCOc1cc(Nc2ncc(F)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N(C)CCN1CCCC1
InChIInChI=1S/C27H30FN7O2/c1-33(13-14-34-11-5-6-12-34)23-10-9-18(15-24(23)37-2)31-27-30-16-21(28)26(32-27)35-17-20(25(29)36)19-7-3-4-8-22(19)35/h3-4,7-10,15-17H,5-6,11-14H2,1-2H3,(H2,29,36)(H,30,31,32)
InChIKeyHKGFRSBFZWHMSO-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.94
Rot. Bonds9

About 1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide

1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408464) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408464
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCOc1cc(Nc2ncc(F)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N(C)CCN1CCCC1
InChIInChI=1S/C27H30FN7O2/c1-33(13-14-34-11-5-6-12-34)23-10-9-18(15-24(23)37-2)31-27-30-16-21(28)26(32-27)35-17-20(25(29)36)19-7-3-4-8-22(19)35/h3-4,7-10,15-17H,5-6,11-14H2,1-2H3,(H2,29,36)(H,30,31,32)
InChIKeyHKGFRSBFZWHMSO-UHFFFAOYSA-N
XLogP3.94
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide (CID 139408464) is 1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide is COc1cc(Nc2ncc(F)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N(C)CCN1CCCC1.
What is the InChIKey of 1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is HKGFRSBFZWHMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-33(13-14-34-11-5-6-12-34)23-10-9-18(15-24(23)37-2)31-27-30-16-21(28)26(32-27)35-17-20(25(29)36)19-7-3-4-8-22(19)35/h3-4,7-10,15-17H,5-6,11-14H2,1-2H3,(H2,29,36)(H,30,31,32).
What are the key properties of 1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide?
1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).