2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C21H33N5O2 — CID 124983267

IUPAC2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCNc1nc([C@@H]2CCN(C(=O)CC3(O)CCCCC3)C2)nc2c1CN(C)CC2
InChIInChI=1S/C21H33N5O2/c1-22-20-16-14-25(2)10-7-17(16)23-19(24-20)15-6-11-26(13-15)18(27)12-21(28)8-4-3-5-9-21/h15,28H,3-14H2,1-2H3,(H,22,23,24)/t15-/m1/s1
InChIKeyNCOOINUXPWYGHM-OAHLLOKOSA-N
MW387.53 g/mol
LogP1.91
Rot. Bonds4

About 2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 124983267) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID124983267
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCNc1nc([C@@H]2CCN(C(=O)CC3(O)CCCCC3)C2)nc2c1CN(C)CC2
InChIInChI=1S/C21H33N5O2/c1-22-20-16-14-25(2)10-7-17(16)23-19(24-20)15-6-11-26(13-15)18(27)12-21(28)8-4-3-5-9-21/h15,28H,3-14H2,1-2H3,(H,22,23,24)/t15-/m1/s1
InChIKeyNCOOINUXPWYGHM-OAHLLOKOSA-N
XLogP1.91
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 124983267) is 2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CNc1nc([C@@H]2CCN(C(=O)CC3(O)CCCCC3)C2)nc2c1CN(C)CC2.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is NCOOINUXPWYGHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-22-20-16-14-25(2)10-7-17(16)23-19(24-20)15-6-11-26(13-15)18(27)12-21(28)8-4-3-5-9-21/h15,28H,3-14H2,1-2H3,(H,22,23,24)/t15-/m1/s1.
What are the key properties of 2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 387.53 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124983267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).