4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol

C22H28N6OS — CID 53380351

IUPAC4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(CN3CCCC3)cc(Nc3nc4cccnc4s3)n2)CC1
InChIInChI=1S/C22H28N6OS/c29-17-7-5-16(6-8-17)24-19-12-15(14-28-10-1-2-11-28)13-20(26-19)27-22-25-18-4-3-9-23-21(18)30-22/h3-4,9,12-13,16-17,29H,1-2,5-8,10-11,14H2,(H2,24,25,26,27)
InChIKeyKJJKKFAHYSTSFC-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.14
Rot. Bonds6

About 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol

4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 53380351) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID53380351
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(CN3CCCC3)cc(Nc3nc4cccnc4s3)n2)CC1
InChIInChI=1S/C22H28N6OS/c29-17-7-5-16(6-8-17)24-19-12-15(14-28-10-1-2-11-28)13-20(26-19)27-22-25-18-4-3-9-23-21(18)30-22/h3-4,9,12-13,16-17,29H,1-2,5-8,10-11,14H2,(H2,24,25,26,27)
InChIKeyKJJKKFAHYSTSFC-UHFFFAOYSA-N
XLogP4.14
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol (CID 53380351) is 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol is OC1CCC(Nc2cc(CN3CCCC3)cc(Nc3nc4cccnc4s3)n2)CC1.
What is the InChIKey of 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is KJJKKFAHYSTSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c29-17-7-5-16(6-8-17)24-19-12-15(14-28-10-1-2-11-28)13-20(26-19)27-22-25-18-4-3-9-23-21(18)30-22/h3-4,9,12-13,16-17,29H,1-2,5-8,10-11,14H2,(H2,24,25,26,27).
What are the key properties of 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 424.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 53380351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).