4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile

C24H32N10 — CID 10276358

IUPAC4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ncn[nH]2)cc1Nc1nc(N[C@@H]2CCNC2)nc(N(C)CC(C)(C)C)c1C#N
InChIInChI=1S/C24H32N10/c1-15-6-7-16(20-27-14-28-33-20)10-19(15)30-21-18(11-25)22(34(5)13-24(2,3)4)32-23(31-21)29-17-8-9-26-12-17/h6-7,10,14,17,26H,8-9,12-13H2,1-5H3,(H,27,28,33)(H2,29,30,31,32)/t17-/m1/s1
InChIKeyFXVUECNXZPZMCF-QGZVFWFLSA-N
MW460.59 g/mol
LogP3.44
Rot. Bonds7

About 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile

4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 10276358) has the molecular formula C24H32N10 and a molecular weight of 460.59 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
PubChem CID10276358
Molecular FormulaC24H32N10
Molecular Weight460.59 g/mol
Exact Mass460.28
IUPAC Name4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ncn[nH]2)cc1Nc1nc(N[C@@H]2CCNC2)nc(N(C)CC(C)(C)C)c1C#N
InChIInChI=1S/C24H32N10/c1-15-6-7-16(20-27-14-28-33-20)10-19(15)30-21-18(11-25)22(34(5)13-24(2,3)4)32-23(31-21)29-17-8-9-26-12-17/h6-7,10,14,17,26H,8-9,12-13H2,1-5H3,(H,27,28,33)(H2,29,30,31,32)/t17-/m1/s1
InChIKeyFXVUECNXZPZMCF-QGZVFWFLSA-N
XLogP3.44
TPSA130.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile (CID 10276358) is 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile is Cc1ccc(-c2ncn[nH]2)cc1Nc1nc(N[C@@H]2CCNC2)nc(N(C)CC(C)(C)C)c1C#N.
What is the InChIKey of 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is FXVUECNXZPZMCF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H32N10/c1-15-6-7-16(20-27-14-28-33-20)10-19(15)30-21-18(11-25)22(34(5)13-24(2,3)4)32-23(31-21)29-17-8-9-26-12-17/h6-7,10,14,17,26H,8-9,12-13H2,1-5H3,(H,27,28,33)(H2,29,30,31,32)/t17-/m1/s1.
What are the key properties of 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?
4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 460.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 10276358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).