N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine

C28H40N8 — CID 170238163

IUPACN-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine
SMILESC#CCCC1(CCNc2cc(C)nc(N3CCC(NCc4cccc(N5CCCC5)c4)CC3)n2)NN1
InChIInChI=1S/C28H40N8/c1-3-4-12-28(33-34-28)13-14-29-26-19-22(2)31-27(32-26)36-17-10-24(11-18-36)30-21-23-8-7-9-25(20-23)35-15-5-6-16-35/h1,7-9,19-20,24,30,33-34H,4-6,10-18,21H2,2H3,(H,29,31,32)
InChIKeyLJBKCCPCPUGEPX-UHFFFAOYSA-N
MW488.68 g/mol
LogP3.16
Rot. Bonds11

About N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine

N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 170238163) has the molecular formula C28H40N8 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine
PubChem CID170238163
Molecular FormulaC28H40N8
Molecular Weight488.68 g/mol
Exact Mass488.34
IUPAC NameN-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine
SMILESC#CCCC1(CCNc2cc(C)nc(N3CCC(NCc4cccc(N5CCCC5)c4)CC3)n2)NN1
InChIInChI=1S/C28H40N8/c1-3-4-12-28(33-34-28)13-14-29-26-19-22(2)31-27(32-26)36-17-10-24(11-18-36)30-21-23-8-7-9-25(20-23)35-15-5-6-16-35/h1,7-9,19-20,24,30,33-34H,4-6,10-18,21H2,2H3,(H,29,31,32)
InChIKeyLJBKCCPCPUGEPX-UHFFFAOYSA-N
XLogP3.16
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-6-[4-[(3-piperidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-2-amine
CID 169075715
N-[(3-piperidin-1-ylphenyl)methyl]cyclobutanamine
CID 173207768
6-methyl-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-4-amine
CID 112910888
N-(2-methoxyethyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910154
2-(4-benzylpiperidin-1-yl)-6-methyl-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 112916109
N-benzyl-2-(4-benzylpiperidin-1-yl)-6-methylpyrimidin-4-amine
CID 112915514
N-(3-methoxypropyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112911741
N-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]methyl]cyclopropanamine
CID 55114380
N',N'-dimethyl-N-[6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]ethane-1,2-diamine
CID 112912809
N-ethyl-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 62190895
1-[4-[[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino]methyl]phenyl]pyrrolidin-2-one
CID 72903842
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-cyclopentyl-6-methylpyrimidin-4-amine
CID 112909661

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine (CID 170238163) is N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine is C#CCCC1(CCNc2cc(C)nc(N3CCC(NCc4cccc(N5CCCC5)c4)CC3)n2)NN1.
What is the InChIKey of N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is LJBKCCPCPUGEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8/c1-3-4-12-28(33-34-28)13-14-29-26-19-22(2)31-27(32-26)36-17-10-24(11-18-36)30-21-23-8-7-9-25(20-23)35-15-5-6-16-35/h1,7-9,19-20,24,30,33-34H,4-6,10-18,21H2,2H3,(H,29,31,32).
What are the key properties of N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine?
N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 488.68 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]-6-methyl-2-[4-[(3-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 170238163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).