4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C18H28N8O — CID 165112344

IUPAC4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCC(C)CCNc1nc(Nc2cnn(C3CCNCC3)c2)ncc1C(N)=O
InChIInChI=1S/C18H28N8O/c1-12(2)3-8-21-17-15(16(19)27)10-22-18(25-17)24-13-9-23-26(11-13)14-4-6-20-7-5-14/h9-12,14,20H,3-8H2,1-2H3,(H2,19,27)(H2,21,22,24,25)
InChIKeyNIMWQOCGRMPZKJ-UHFFFAOYSA-N
MW372.48 g/mol
LogP1.90
Rot. Bonds8

About 4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112344) has the molecular formula C18H28N8O and a molecular weight of 372.48 g/mol. Its IUPAC name is 4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID165112344
Molecular FormulaC18H28N8O
Molecular Weight372.48 g/mol
Exact Mass372.24
IUPAC Name4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCC(C)CCNc1nc(Nc2cnn(C3CCNCC3)c2)ncc1C(N)=O
InChIInChI=1S/C18H28N8O/c1-12(2)3-8-21-17-15(16(19)27)10-22-18(25-17)24-13-9-23-26(11-13)14-4-6-20-7-5-14/h9-12,14,20H,3-8H2,1-2H3,(H2,19,27)(H2,21,22,24,25)
InChIKeyNIMWQOCGRMPZKJ-UHFFFAOYSA-N
XLogP1.90
TPSA122.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112344) is 4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CC(C)CCNc1nc(Nc2cnn(C3CCNCC3)c2)ncc1C(N)=O.
What is the InChIKey of 4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is NIMWQOCGRMPZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O/c1-12(2)3-8-21-17-15(16(19)27)10-22-18(25-17)24-13-9-23-26(11-13)14-4-6-20-7-5-14/h9-12,14,20H,3-8H2,1-2H3,(H2,19,27)(H2,21,22,24,25).
What are the key properties of 4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 372.48 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylamino)-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).