1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C28H30N6O4 — CID 67294563

IUPAC1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)cc(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)cc1CO
InChIInChI=1S/C28H30N6O4/c1-38-25-7-3-16(8-19(25)14-35)23-6-2-17(12-30-23)22-13-31-34-26(29)11-24(32-28(22)34)18-9-20-4-5-21(10-18)33(20)27(37)15-36/h2-3,6-8,11-13,18,20-21,35-36H,4-5,9-10,14-15,29H2,1H3/t18?,20-,21+
InChIKeyATONNNFXXODKTN-VCSGRIEYSA-N
MW514.59 g/mol
LogP2.77
Rot. Bonds6

About 1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 67294563) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67294563
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)cc(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)cc1CO
InChIInChI=1S/C28H30N6O4/c1-38-25-7-3-16(8-19(25)14-35)23-6-2-17(12-30-23)22-13-31-34-26(29)11-24(32-28(22)34)18-9-20-4-5-21(10-18)33(20)27(37)15-36/h2-3,6-8,11-13,18,20-21,35-36H,4-5,9-10,14-15,29H2,1H3/t18?,20-,21+
InChIKeyATONNNFXXODKTN-VCSGRIEYSA-N
XLogP2.77
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67294563) is 1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is COc1ccc(-c2ccc(-c3cnn4c(N)cc(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)cc1CO.
What is the InChIKey of 1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is ATONNNFXXODKTN-VCSGRIEYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-38-25-7-3-16(8-19(25)14-35)23-6-2-17(12-30-23)22-13-31-34-26(29)11-24(32-28(22)34)18-9-20-4-5-21(10-18)33(20)27(37)15-36/h2-3,6-8,11-13,18,20-21,35-36H,4-5,9-10,14-15,29H2,1H3/t18?,20-,21+.
What are the key properties of 1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 514.59 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 67294563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).