6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide

C31H37FN8O2 — CID 177379831

IUPAC6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)ccc1N(C)CCN(C)C
InChIInChI=1S/C31H37FN8O2/c1-8-28(41)36-24-17-22(11-12-25(24)39(7)14-13-38(5)6)35-31-34-18-23(32)29(37-31)21-10-9-20-15-27(30(42)33-4)40(19(2)3)26(20)16-21/h8-12,15-19H,1,13-14H2,2-7H3,(H,33,42)(H,36,41)(H,34,35,37)
InChIKeyGDNREXXKMZOXMO-UHFFFAOYSA-N
MW572.69 g/mol
LogP5.04
Rot. Bonds11

About 6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide

6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide (PubChem CID 177379831) has the molecular formula C31H37FN8O2 and a molecular weight of 572.69 g/mol. Its IUPAC name is 6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide.

Molecular Properties

Compound Name6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide
PubChem CID177379831
Molecular FormulaC31H37FN8O2
Molecular Weight572.69 g/mol
Exact Mass572.30
IUPAC Name6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)ccc1N(C)CCN(C)C
InChIInChI=1S/C31H37FN8O2/c1-8-28(41)36-24-17-22(11-12-25(24)39(7)14-13-38(5)6)35-31-34-18-23(32)29(37-31)21-10-9-20-15-27(30(42)33-4)40(19(2)3)26(20)16-21/h8-12,15-19H,1,13-14H2,2-7H3,(H,33,42)(H,36,41)(H,34,35,37)
InChIKeyGDNREXXKMZOXMO-UHFFFAOYSA-N
XLogP5.04
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 55.04
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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Related Compounds

6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide
CID 177379829
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122474616
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474436
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 134228765
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118351794
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane
CID 145141661
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 134228555
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 134228516
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide
CID 166477525
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
CID 166477656
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(7-fluoro-2-methylsulfanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 155017657
N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 175138312

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide?
The IUPAC name of 6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide (CID 177379831) is 6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide.
What is the SMILES notation for 6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide?
The canonical SMILES for 6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)ccc1N(C)CCN(C)C.
What is the InChIKey of 6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide?
The InChIKey is GDNREXXKMZOXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O2/c1-8-28(41)36-24-17-22(11-12-25(24)39(7)14-13-38(5)6)35-31-34-18-23(32)29(37-31)21-10-9-20-15-27(30(42)33-4)40(19(2)3)26(20)16-21/h8-12,15-19H,1,13-14H2,2-7H3,(H,33,42)(H,36,41)(H,34,35,37).
What are the key properties of 6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide?
6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide is sourced from PubChem (CID 177379831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).