[3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C30H32N8O3S — CID 170725867

IUPAC[3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCc1cc(Nc2cc3nc(-c4cccc(C(=O)N5C[C@H]6C[C@@H]5CO6)c4)sc3cn2)nc(N2C[C@@H]3C[C@H]2CN3CCO)n1
InChIInChI=1S/C30H32N8O3S/c1-17-7-27(35-30(32-17)38-14-20-9-21(38)13-36(20)5-6-39)34-26-11-24-25(12-31-26)42-28(33-24)18-3-2-4-19(8-18)29(40)37-15-23-10-22(37)16-41-23/h2-4,7-8,11-12,20-23,39H,5-6,9-10,13-16H2,1H3,(H,31,32,34,35)/t20-,21-,22+,23+/m0/s1
InChIKeyIKESOHQIQFKLPZ-MYDTUXCISA-N
MW584.71 g/mol
LogP3.07
Rot. Bonds7

About [3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

[3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 170725867) has the molecular formula C30H32N8O3S and a molecular weight of 584.71 g/mol. Its IUPAC name is [3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name[3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID170725867
Molecular FormulaC30H32N8O3S
Molecular Weight584.71 g/mol
Exact Mass584.23
IUPAC Name[3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCc1cc(Nc2cc3nc(-c4cccc(C(=O)N5C[C@H]6C[C@@H]5CO6)c4)sc3cn2)nc(N2C[C@@H]3C[C@H]2CN3CCO)n1
InChIInChI=1S/C30H32N8O3S/c1-17-7-27(35-30(32-17)38-14-20-9-21(38)13-36(20)5-6-39)34-26-11-24-25(12-31-26)42-28(33-24)18-3-2-4-19(8-18)29(40)37-15-23-10-22(37)16-41-23/h2-4,7-8,11-12,20-23,39H,5-6,9-10,13-16H2,1H3,(H,31,32,34,35)/t20-,21-,22+,23+/m0/s1
InChIKeyIKESOHQIQFKLPZ-MYDTUXCISA-N
XLogP3.07
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of [3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 170725867) is [3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for [3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for [3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is Cc1cc(Nc2cc3nc(-c4cccc(C(=O)N5C[C@H]6C[C@@H]5CO6)c4)sc3cn2)nc(N2C[C@@H]3C[C@H]2CN3CCO)n1.
What is the InChIKey of [3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is IKESOHQIQFKLPZ-MYDTUXCISA-N. The full InChI is InChI=1S/C30H32N8O3S/c1-17-7-27(35-30(32-17)38-14-20-9-21(38)13-36(20)5-6-39)34-26-11-24-25(12-31-26)42-28(33-24)18-3-2-4-19(8-18)29(40)37-15-23-10-22(37)16-41-23/h2-4,7-8,11-12,20-23,39H,5-6,9-10,13-16H2,1H3,(H,31,32,34,35)/t20-,21-,22+,23+/m0/s1.
What are the key properties of [3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
[3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 584.71 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 170725867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).