2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

C23H29N5O2 — CID 123751501

IUPAC2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCc1ccnc(NC2c3cc(C(N)=O)ccc3N(C(=O)C(C)C)C(C3CC3)C2C)n1
InChIInChI=1S/C23H29N5O2/c1-12(2)22(30)28-18-8-7-16(21(24)29)11-17(18)19(14(4)20(28)15-5-6-15)27-23-25-10-9-13(3)26-23/h7-12,14-15,19-20H,5-6H2,1-4H3,(H2,24,29)(H,25,26,27)
InChIKeyPTSTWUFXAKJEQC-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.45
Rot. Bonds5

About 2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 123751501) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID123751501
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCc1ccnc(NC2c3cc(C(N)=O)ccc3N(C(=O)C(C)C)C(C3CC3)C2C)n1
InChIInChI=1S/C23H29N5O2/c1-12(2)22(30)28-18-8-7-16(21(24)29)11-17(18)19(14(4)20(28)15-5-6-15)27-23-25-10-9-13(3)26-23/h7-12,14-15,19-20H,5-6H2,1-4H3,(H2,24,29)(H,25,26,27)
InChIKeyPTSTWUFXAKJEQC-UHFFFAOYSA-N
XLogP3.45
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 123751501) is 2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is Cc1ccnc(NC2c3cc(C(N)=O)ccc3N(C(=O)C(C)C)C(C3CC3)C2C)n1.
What is the InChIKey of 2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is PTSTWUFXAKJEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-12(2)22(30)28-18-8-7-16(21(24)29)11-17(18)19(14(4)20(28)15-5-6-15)27-23-25-10-9-13(3)26-23/h7-12,14-15,19-20H,5-6H2,1-4H3,(H2,24,29)(H,25,26,27).
What are the key properties of 2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?
2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 123751501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).