1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one

C24H30N6O4 — CID 146569499

IUPAC1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
SMILESCNc1cc(Nc2cccn([C@H]3CC[C@@H]3O)c2=O)nc2c(C(=O)C[C@@H]3CC[C@@]3(C)OC)cnn12
InChIInChI=1S/C24H30N6O4/c1-24(34-3)9-8-14(24)11-19(32)15-13-26-30-21(25-2)12-20(28-22(15)30)27-16-5-4-10-29(23(16)33)17-6-7-18(17)31/h4-5,10,12-14,17-18,25,31H,6-9,11H2,1-3H3,(H,27,28)/t14-,17-,18-,24+/m0/s1
InChIKeyKLVBZWCHWSJVTC-ZHBQUOKTSA-N
MW466.54 g/mol
LogP2.76
Rot. Bonds8

About 1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one

1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one (PubChem CID 146569499) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
PubChem CID146569499
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
SMILESCNc1cc(Nc2cccn([C@H]3CC[C@@H]3O)c2=O)nc2c(C(=O)C[C@@H]3CC[C@@]3(C)OC)cnn12
InChIInChI=1S/C24H30N6O4/c1-24(34-3)9-8-14(24)11-19(32)15-13-26-30-21(25-2)12-20(28-22(15)30)27-16-5-4-10-29(23(16)33)17-6-7-18(17)31/h4-5,10,12-14,17-18,25,31H,6-9,11H2,1-3H3,(H,27,28)/t14-,17-,18-,24+/m0/s1
InChIKeyKLVBZWCHWSJVTC-ZHBQUOKTSA-N
XLogP2.76
TPSA122.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
The IUPAC name of 1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one (CID 146569499) is 1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one.
What is the SMILES notation for 1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
The canonical SMILES for 1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one is CNc1cc(Nc2cccn([C@H]3CC[C@@H]3O)c2=O)nc2c(C(=O)C[C@@H]3CC[C@@]3(C)OC)cnn12.
What is the InChIKey of 1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
The InChIKey is KLVBZWCHWSJVTC-ZHBQUOKTSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-24(34-3)9-8-14(24)11-19(32)15-13-26-30-21(25-2)12-20(28-22(15)30)27-16-5-4-10-29(23(16)33)17-6-7-18(17)31/h4-5,10,12-14,17-18,25,31H,6-9,11H2,1-3H3,(H,27,28)/t14-,17-,18-,24+/m0/s1.
What are the key properties of 1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one has a molecular weight of 466.54 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hydroxycyclobutyl]-3-[[3-[2-[(1S,2R)-2-methoxy-2-methylcyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one is sourced from PubChem (CID 146569499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).