2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C28H33N9O2S — CID 170725504

IUPAC2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCO[C@H]1CCN(c2cc(-c3nc4cc(Nc5cc(C)nc(N6C[C@@H]7C[C@H]6CN7CCO)n5)ncc4s3)ccn2)C1
InChIInChI=1S/C28H33N9O2S/c1-17-9-25(34-28(31-17)37-15-19-11-20(37)14-35(19)7-8-38)33-24-12-22-23(13-30-24)40-27(32-22)18-3-5-29-26(10-18)36-6-4-21(16-36)39-2/h3,5,9-10,12-13,19-21,38H,4,6-8,11,14-16H2,1-2H3,(H,30,31,33,34)/t19-,20-,21-/m0/s1
InChIKeyZPKOACLRYHTDKE-ACRUOGEOSA-N
MW559.70 g/mol
LogP3.08
Rot. Bonds8

About 2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 170725504) has the molecular formula C28H33N9O2S and a molecular weight of 559.70 g/mol. Its IUPAC name is 2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID170725504
Molecular FormulaC28H33N9O2S
Molecular Weight559.70 g/mol
Exact Mass559.25
IUPAC Name2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCO[C@H]1CCN(c2cc(-c3nc4cc(Nc5cc(C)nc(N6C[C@@H]7C[C@H]6CN7CCO)n5)ncc4s3)ccn2)C1
InChIInChI=1S/C28H33N9O2S/c1-17-9-25(34-28(31-17)37-15-19-11-20(37)14-35(19)7-8-38)33-24-12-22-23(13-30-24)40-27(32-22)18-3-5-29-26(10-18)36-6-4-21(16-36)39-2/h3,5,9-10,12-13,19-21,38H,4,6-8,11,14-16H2,1-2H3,(H,30,31,33,34)/t19-,20-,21-/m0/s1
InChIKeyZPKOACLRYHTDKE-ACRUOGEOSA-N
XLogP3.08
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 170725504) is 2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is CO[C@H]1CCN(c2cc(-c3nc4cc(Nc5cc(C)nc(N6C[C@@H]7C[C@H]6CN7CCO)n5)ncc4s3)ccn2)C1.
What is the InChIKey of 2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is ZPKOACLRYHTDKE-ACRUOGEOSA-N. The full InChI is InChI=1S/C28H33N9O2S/c1-17-9-25(34-28(31-17)37-15-19-11-20(37)14-35(19)7-8-38)33-24-12-22-23(13-30-24)40-27(32-22)18-3-5-29-26(10-18)36-6-4-21(16-36)39-2/h3,5,9-10,12-13,19-21,38H,4,6-8,11,14-16H2,1-2H3,(H,30,31,33,34)/t19-,20-,21-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 559.70 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 170725504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).