4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide

C24H27N7O2 — CID 58098906

IUPAC4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide
SMILESCN1CCC[C@H]1C(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCc3ccccc3)n2)c1
InChIInChI=1S/C24H27N7O2/c1-31-12-6-11-20(31)23(33)28-17-9-5-10-18(13-17)29-24-27-15-19(21(25)32)22(30-24)26-14-16-7-3-2-4-8-16/h2-5,7-10,13,15,20H,6,11-12,14H2,1H3,(H2,25,32)(H,28,33)(H2,26,27,29,30)/t20-/m0/s1
InChIKeyKBGXBFHAWJXBAO-FQEVSTJZSA-N
MW445.53 g/mol
LogP2.96
Rot. Bonds8

About 4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide

4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide (PubChem CID 58098906) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide
PubChem CID58098906
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide
SMILESCN1CCC[C@H]1C(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCc3ccccc3)n2)c1
InChIInChI=1S/C24H27N7O2/c1-31-12-6-11-20(31)23(33)28-17-9-5-10-18(13-17)29-24-27-15-19(21(25)32)22(30-24)26-14-16-7-3-2-4-8-16/h2-5,7-10,13,15,20H,6,11-12,14H2,1H3,(H2,25,32)(H,28,33)(H2,26,27,29,30)/t20-/m0/s1
InChIKeyKBGXBFHAWJXBAO-FQEVSTJZSA-N
XLogP2.96
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide (CID 58098906) is 4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide is CN1CCC[C@H]1C(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCc3ccccc3)n2)c1.
What is the InChIKey of 4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide?
The InChIKey is KBGXBFHAWJXBAO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-31-12-6-11-20(31)23(33)28-17-9-5-10-18(13-17)29-24-27-15-19(21(25)32)22(30-24)26-14-16-7-3-2-4-8-16/h2-5,7-10,13,15,20H,6,11-12,14H2,1H3,(H2,25,32)(H,28,33)(H2,26,27,29,30)/t20-/m0/s1.
What are the key properties of 4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 58098906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).