(3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one

C19H28N8O — CID 122182485

IUPAC(3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](c2cc(Nc3ccnc(NCC4CCC(N)CC4)n3)n[nH]2)C1=O
InChIInChI=1S/C19H28N8O/c1-27-9-7-14(18(27)28)15-10-17(26-25-15)23-16-6-8-21-19(24-16)22-11-12-2-4-13(20)5-3-12/h6,8,10,12-14H,2-5,7,9,11,20H2,1H3,(H3,21,22,23,24,25,26)/t12?,13?,14-/m1/s1
InChIKeyDUAHIAQDKDZLFG-JXQTWKCFSA-N
MW384.49 g/mol
LogP1.82
Rot. Bonds6

About (3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one

(3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 122182485) has the molecular formula C19H28N8O and a molecular weight of 384.49 g/mol. Its IUPAC name is (3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID122182485
Molecular FormulaC19H28N8O
Molecular Weight384.49 g/mol
Exact Mass384.24
IUPAC Name(3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](c2cc(Nc3ccnc(NCC4CCC(N)CC4)n3)n[nH]2)C1=O
InChIInChI=1S/C19H28N8O/c1-27-9-7-14(18(27)28)15-10-17(26-25-15)23-16-6-8-21-19(24-16)22-11-12-2-4-13(20)5-3-12/h6,8,10,12-14H,2-5,7,9,11,20H2,1H3,(H3,21,22,23,24,25,26)/t12?,13?,14-/m1/s1
InChIKeyDUAHIAQDKDZLFG-JXQTWKCFSA-N
XLogP1.82
TPSA124.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one (CID 122182485) is (3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one is CN1CC[C@H](c2cc(Nc3ccnc(NCC4CCC(N)CC4)n3)n[nH]2)C1=O.
What is the InChIKey of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is DUAHIAQDKDZLFG-JXQTWKCFSA-N. The full InChI is InChI=1S/C19H28N8O/c1-27-9-7-14(18(27)28)15-10-17(26-25-15)23-16-6-8-21-19(24-16)22-11-12-2-4-13(20)5-3-12/h6,8,10,12-14H,2-5,7,9,11,20H2,1H3,(H3,21,22,23,24,25,26)/t12?,13?,14-/m1/s1.
What are the key properties of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 384.49 g/mol, XLogP of 1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 122182485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).