2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide

C21H26N8O — CID 67184553

IUPAC2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
SMILESCC(CN)CC(C)Nc1ncc(C(N)=O)c(Nc2cccc(-c3ncccn3)c2)n1
InChIInChI=1S/C21H26N8O/c1-13(11-22)9-14(2)27-21-26-12-17(18(23)30)20(29-21)28-16-6-3-5-15(10-16)19-24-7-4-8-25-19/h3-8,10,12-14H,9,11,22H2,1-2H3,(H2,23,30)(H2,26,27,28,29)
InChIKeyPZWPESLAEIIFMP-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.56
Rot. Bonds9

About 2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide

2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide (PubChem CID 67184553) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
PubChem CID67184553
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
SMILESCC(CN)CC(C)Nc1ncc(C(N)=O)c(Nc2cccc(-c3ncccn3)c2)n1
InChIInChI=1S/C21H26N8O/c1-13(11-22)9-14(2)27-21-26-12-17(18(23)30)20(29-21)28-16-6-3-5-15(10-16)19-24-7-4-8-25-19/h3-8,10,12-14H,9,11,22H2,1-2H3,(H2,23,30)(H2,26,27,28,29)
InChIKeyPZWPESLAEIIFMP-UHFFFAOYSA-N
XLogP2.56
TPSA144.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide (CID 67184553) is 2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide is CC(CN)CC(C)Nc1ncc(C(N)=O)c(Nc2cccc(-c3ncccn3)c2)n1.
What is the InChIKey of 2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is PZWPESLAEIIFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-13(11-22)9-14(2)27-21-26-12-17(18(23)30)20(29-21)28-16-6-3-5-15(10-16)19-24-7-4-8-25-19/h3-8,10,12-14H,9,11,22H2,1-2H3,(H2,23,30)(H2,26,27,28,29).
What are the key properties of 2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide?
2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.56, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 67184553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).