3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one

C30H34N6O4 — CID 159359218

IUPAC3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one
SMILESCN(Cc1ccccc1)c1cc(Nc2cccn(CCOC3CC3)c2=O)nc2c(C(=O)CC3CC[C@H]3O)cnn12
InChIInChI=1S/C30H34N6O4/c1-34(19-20-6-3-2-4-7-20)28-17-27(32-24-8-5-13-35(30(24)39)14-15-40-22-10-11-22)33-29-23(18-31-36(28)29)26(38)16-21-9-12-25(21)37/h2-8,13,17-18,21-22,25,37H,9-12,14-16,19H2,1H3,(H,32,33)/t21?,25-/m1/s1
InChIKeyPMNREOIEXDSDJX-UIDYPRJRSA-N
MW542.64 g/mol
LogP3.79
Rot. Bonds12

About 3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one

3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one (PubChem CID 159359218) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one
PubChem CID159359218
Molecular FormulaC30H34N6O4
Molecular Weight542.64 g/mol
Exact Mass542.26
IUPAC Name3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one
SMILESCN(Cc1ccccc1)c1cc(Nc2cccn(CCOC3CC3)c2=O)nc2c(C(=O)CC3CC[C@H]3O)cnn12
InChIInChI=1S/C30H34N6O4/c1-34(19-20-6-3-2-4-7-20)28-17-27(32-24-8-5-13-35(30(24)39)14-15-40-22-10-11-22)33-29-23(18-31-36(28)29)26(38)16-21-9-12-25(21)37/h2-8,13,17-18,21-22,25,37H,9-12,14-16,19H2,1H3,(H,32,33)/t21?,25-/m1/s1
InChIKeyPMNREOIEXDSDJX-UIDYPRJRSA-N
XLogP3.79
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one?
The IUPAC name of 3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one (CID 159359218) is 3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one.
What is the SMILES notation for 3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one?
The canonical SMILES for 3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one is CN(Cc1ccccc1)c1cc(Nc2cccn(CCOC3CC3)c2=O)nc2c(C(=O)CC3CC[C@H]3O)cnn12.
What is the InChIKey of 3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one?
The InChIKey is PMNREOIEXDSDJX-UIDYPRJRSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-34(19-20-6-3-2-4-7-20)28-17-27(32-24-8-5-13-35(30(24)39)14-15-40-22-10-11-22)33-29-23(18-31-36(28)29)26(38)16-21-9-12-25(21)37/h2-8,13,17-18,21-22,25,37H,9-12,14-16,19H2,1H3,(H,32,33)/t21?,25-/m1/s1.
What are the key properties of 3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one?
3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one has a molecular weight of 542.64 g/mol, XLogP of 3.79, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[benzyl(methyl)amino]-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-(2-cyclopropyloxyethyl)pyridin-2-one is sourced from PubChem (CID 159359218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).