4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C24H25N7O2 — CID 46869847

IUPAC4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)n[nH]1
InChIInChI=1S/C24H25N7O2/c1-13(2)19-11-20(31-30-19)24(33)29-16-7-4-6-15(10-16)14(3)28-23-18-9-5-8-17(22(25)32)21(18)26-12-27-23/h4-14H,1-3H3,(H2,25,32)(H,29,33)(H,30,31)(H,26,27,28)/t14-/m1/s1
InChIKeyTUVCZMWCKOCSGF-CQSZACIVSA-N
MW443.51 g/mol
LogP4.00
Rot. Bonds7

About 4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 46869847) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID46869847
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)n[nH]1
InChIInChI=1S/C24H25N7O2/c1-13(2)19-11-20(31-30-19)24(33)29-16-7-4-6-15(10-16)14(3)28-23-18-9-5-8-17(22(25)32)21(18)26-12-27-23/h4-14H,1-3H3,(H2,25,32)(H,29,33)(H,30,31)(H,26,27,28)/t14-/m1/s1
InChIKeyTUVCZMWCKOCSGF-CQSZACIVSA-N
XLogP4.00
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 46869847) is 4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is CC(C)c1cc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)n[nH]1.
What is the InChIKey of 4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is TUVCZMWCKOCSGF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-13(2)19-11-20(31-30-19)24(33)29-16-7-4-6-15(10-16)14(3)28-23-18-9-5-8-17(22(25)32)21(18)26-12-27-23/h4-14H,1-3H3,(H2,25,32)(H,29,33)(H,30,31)(H,26,27,28)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).