N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C31H37FN8O2 — CID 146498170

IUPACN-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cc4cnn(C)c4cc3F)ncn2)c(OC)cc1N1CCC(N(CC)CC)CC1
InChIInChI=1S/C31H37FN8O2/c1-6-31(41)37-25-15-26(29(42-5)17-28(25)40-11-9-21(10-12-40)39(7-2)8-3)36-30-16-24(33-19-34-30)22-13-20-18-35-38(4)27(20)14-23(22)32/h6,13-19,21H,1,7-12H2,2-5H3,(H,37,41)(H,33,34,36)
InChIKeyYISIFTLMHSQLDD-UHFFFAOYSA-N
MW572.69 g/mol
LogP5.36
Rot. Bonds10

About N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 146498170) has the molecular formula C31H37FN8O2 and a molecular weight of 572.69 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID146498170
Molecular FormulaC31H37FN8O2
Molecular Weight572.69 g/mol
Exact Mass572.30
IUPAC NameN-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cc4cnn(C)c4cc3F)ncn2)c(OC)cc1N1CCC(N(CC)CC)CC1
InChIInChI=1S/C31H37FN8O2/c1-6-31(41)37-25-15-26(29(42-5)17-28(25)40-11-9-21(10-12-40)39(7-2)8-3)36-30-16-24(33-19-34-30)22-13-20-18-35-38(4)27(20)14-23(22)32/h6,13-19,21H,1,7-12H2,2-5H3,(H,37,41)(H,33,34,36)
InChIKeyYISIFTLMHSQLDD-UHFFFAOYSA-N
XLogP5.36
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 146498170) is N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3cc4cnn(C)c4cc3F)ncn2)c(OC)cc1N1CCC(N(CC)CC)CC1.
What is the InChIKey of N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is YISIFTLMHSQLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O2/c1-6-31(41)37-25-15-26(29(42-5)17-28(25)40-11-9-21(10-12-40)39(7-2)8-3)36-30-16-24(33-19-34-30)22-13-20-18-35-38(4)27(20)14-23(22)32/h6,13-19,21H,1,7-12H2,2-5H3,(H,37,41)(H,33,34,36).
What are the key properties of N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 572.69 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)piperidin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 146498170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).