N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole

C23H36N8 — CID 143574935

IUPACN-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole
SMILESCC(N)C1CCC(Nc2nccc(-c3cnn(C)c3N)n2)CC1.CC1=NCC(C)=C1C
InChIInChI=1S/C16H25N7.C7H11N/c1-10(17)11-3-5-12(6-4-11)21-16-19-8-7-14(22-16)13-9-20-23(2)15(13)18;1-5-4-8-7(3)6(5)2/h7-12H,3-6,17-18H2,1-2H3,(H,19,21,22);4H2,1-3H3
InChIKeyLOTYHMQQKHGHLE-UHFFFAOYSA-N
MW424.60 g/mol
LogP3.57
Rot. Bonds4

About N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole

N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole (PubChem CID 143574935) has the molecular formula C23H36N8 and a molecular weight of 424.60 g/mol. Its IUPAC name is N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole.

Molecular Properties

Compound NameN-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole
PubChem CID143574935
Molecular FormulaC23H36N8
Molecular Weight424.60 g/mol
Exact Mass424.31
IUPAC NameN-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole
SMILESCC(N)C1CCC(Nc2nccc(-c3cnn(C)c3N)n2)CC1.CC1=NCC(C)=C1C
InChIInChI=1S/C16H25N7.C7H11N/c1-10(17)11-3-5-12(6-4-11)21-16-19-8-7-14(22-16)13-9-20-23(2)15(13)18;1-5-4-8-7(3)6(5)2/h7-12H,3-6,17-18H2,1-2H3,(H,19,21,22);4H2,1-3H3
InChIKeyLOTYHMQQKHGHLE-UHFFFAOYSA-N
XLogP3.57
TPSA120.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole?
The IUPAC name of N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole (CID 143574935) is N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole.
What is the SMILES notation for N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole?
The canonical SMILES for N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole is CC(N)C1CCC(Nc2nccc(-c3cnn(C)c3N)n2)CC1.CC1=NCC(C)=C1C.
What is the InChIKey of N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole?
The InChIKey is LOTYHMQQKHGHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7.C7H11N/c1-10(17)11-3-5-12(6-4-11)21-16-19-8-7-14(22-16)13-9-20-23(2)15(13)18;1-5-4-8-7(3)6(5)2/h7-12H,3-6,17-18H2,1-2H3,(H,19,21,22);4H2,1-3H3.
What are the key properties of N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole?
N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole has a molecular weight of 424.60 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethyl)cyclohexyl]-4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-amine;3,4,5-trimethyl-2H-pyrrole is sourced from PubChem (CID 143574935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).