4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C32H40N8O — CID 66637732

IUPAC4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2nc(N)nc(-c3ccc(OCCN4CCCC4)cc3)c2C)nc1Nc1cccc(C(C)(C)C)c1
InChIInChI=1S/C32H40N8O/c1-21-20-34-31(38-28(21)35-25-10-8-9-24(19-25)32(3,4)5)39-29-22(2)27(36-30(33)37-29)23-11-13-26(14-12-23)41-18-17-40-15-6-7-16-40/h8-14,19-20H,6-7,15-18H2,1-5H3,(H4,33,34,35,36,37,38,39)
InChIKeyVBZMHRUQTRWKFQ-UHFFFAOYSA-N
MW552.73 g/mol
LogP6.39
Rot. Bonds9

About 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 66637732) has the molecular formula C32H40N8O and a molecular weight of 552.73 g/mol. Its IUPAC name is 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID66637732
Molecular FormulaC32H40N8O
Molecular Weight552.73 g/mol
Exact Mass552.33
IUPAC Name4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2nc(N)nc(-c3ccc(OCCN4CCCC4)cc3)c2C)nc1Nc1cccc(C(C)(C)C)c1
InChIInChI=1S/C32H40N8O/c1-21-20-34-31(38-28(21)35-25-10-8-9-24(19-25)32(3,4)5)39-29-22(2)27(36-30(33)37-29)23-11-13-26(14-12-23)41-18-17-40-15-6-7-16-40/h8-14,19-20H,6-7,15-18H2,1-5H3,(H4,33,34,35,36,37,38,39)
InChIKeyVBZMHRUQTRWKFQ-UHFFFAOYSA-N
XLogP6.39
TPSA114.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 66637732) is 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2nc(N)nc(-c3ccc(OCCN4CCCC4)cc3)c2C)nc1Nc1cccc(C(C)(C)C)c1.
What is the InChIKey of 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is VBZMHRUQTRWKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O/c1-21-20-34-31(38-28(21)35-25-10-8-9-24(19-25)32(3,4)5)39-29-22(2)27(36-30(33)37-29)23-11-13-26(14-12-23)41-18-17-40-15-6-7-16-40/h8-14,19-20H,6-7,15-18H2,1-5H3,(H4,33,34,35,36,37,38,39).
What are the key properties of 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 552.73 g/mol, XLogP of 6.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 66637732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).