4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine

C35H48N10O — CID 158497393

IUPAC4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine
SMILESCC(C)c1ccc(Cc2cnc(N)nc2N2CCN(C)CC2)cc1.CN1CCN(c2nc(N)ncc2Cc2ccc(O)cc2)CC1
InChIInChI=1S/C19H27N5.C16H21N5O/c1-14(2)16-6-4-15(5-7-16)12-17-13-21-19(20)22-18(17)24-10-8-23(3)9-11-24;1-20-6-8-21(9-7-20)15-13(11-18-16(17)19-15)10-12-2-4-14(22)5-3-12/h4-7,13-14H,8-12H2,1-3H3,(H2,20,21,22);2-5,11,22H,6-10H2,1H3,(H2,17,18,19)
InChIKeyHJLRCZOFDYKRME-UHFFFAOYSA-N
MW624.84 g/mol
LogP3.63
Rot. Bonds7

About 4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine

4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine (PubChem CID 158497393) has the molecular formula C35H48N10O and a molecular weight of 624.84 g/mol. Its IUPAC name is 4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine
PubChem CID158497393
Molecular FormulaC35H48N10O
Molecular Weight624.84 g/mol
Exact Mass624.40
IUPAC Name4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine
SMILESCC(C)c1ccc(Cc2cnc(N)nc2N2CCN(C)CC2)cc1.CN1CCN(c2nc(N)ncc2Cc2ccc(O)cc2)CC1
InChIInChI=1S/C19H27N5.C16H21N5O/c1-14(2)16-6-4-15(5-7-16)12-17-13-21-19(20)22-18(17)24-10-8-23(3)9-11-24;1-20-6-8-21(9-7-20)15-13(11-18-16(17)19-15)10-12-2-4-14(22)5-3-12/h4-7,13-14H,8-12H2,1-3H3,(H2,20,21,22);2-5,11,22H,6-10H2,1H3,(H2,17,18,19)
InChIKeyHJLRCZOFDYKRME-UHFFFAOYSA-N
XLogP3.63
TPSA136.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.84
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine (CID 158497393) is 4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine is CC(C)c1ccc(Cc2cnc(N)nc2N2CCN(C)CC2)cc1.CN1CCN(c2nc(N)ncc2Cc2ccc(O)cc2)CC1.
What is the InChIKey of 4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine?
The InChIKey is HJLRCZOFDYKRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5.C16H21N5O/c1-14(2)16-6-4-15(5-7-16)12-17-13-21-19(20)22-18(17)24-10-8-23(3)9-11-24;1-20-6-8-21(9-7-20)15-13(11-18-16(17)19-15)10-12-2-4-14(22)5-3-12/h4-7,13-14H,8-12H2,1-3H3,(H2,20,21,22);2-5,11,22H,6-10H2,1H3,(H2,17,18,19).
What are the key properties of 4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine?
4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine has a molecular weight of 624.84 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]phenol;4-(4-methylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 158497393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).