tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate

C28H35ClN8O4S — CID 171482382

IUPACtert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate
SMILESC[C@@H](CCOc1c(-c2nccc(NC(=O)OC(C)(C)C)n2)cnn1C)Nc1cc(Cl)ncc1-c1nc(C(C)(C)O)cs1
InChIInChI=1S/C28H35ClN8O4S/c1-16(33-19-12-21(29)31-13-17(19)24-34-20(15-42-24)28(5,6)39)9-11-40-25-18(14-32-37(25)7)23-30-10-8-22(35-23)36-26(38)41-27(2,3)4/h8,10,12-16,39H,9,11H2,1-7H3,(H,31,33)(H,30,35,36,38)/t16-/m0/s1
InChIKeyAMQLJGXJELWCJT-INIZCTEOSA-N
MW615.16 g/mol
LogP5.89
Rot. Bonds10

About tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate

tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate (PubChem CID 171482382) has the molecular formula C28H35ClN8O4S and a molecular weight of 615.16 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate
PubChem CID171482382
Molecular FormulaC28H35ClN8O4S
Molecular Weight615.16 g/mol
Exact Mass614.22
IUPAC Nametert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate
SMILESC[C@@H](CCOc1c(-c2nccc(NC(=O)OC(C)(C)C)n2)cnn1C)Nc1cc(Cl)ncc1-c1nc(C(C)(C)O)cs1
InChIInChI=1S/C28H35ClN8O4S/c1-16(33-19-12-21(29)31-13-17(19)24-34-20(15-42-24)28(5,6)39)9-11-40-25-18(14-32-37(25)7)23-30-10-8-22(35-23)36-26(38)41-27(2,3)4/h8,10,12-16,39H,9,11H2,1-7H3,(H,31,33)(H,30,35,36,38)/t16-/m0/s1
InChIKeyAMQLJGXJELWCJT-INIZCTEOSA-N
XLogP5.89
TPSA149.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.16
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate (CID 171482382) is tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate is C[C@@H](CCOc1c(-c2nccc(NC(=O)OC(C)(C)C)n2)cnn1C)Nc1cc(Cl)ncc1-c1nc(C(C)(C)O)cs1.
What is the InChIKey of tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate?
The InChIKey is AMQLJGXJELWCJT-INIZCTEOSA-N. The full InChI is InChI=1S/C28H35ClN8O4S/c1-16(33-19-12-21(29)31-13-17(19)24-34-20(15-42-24)28(5,6)39)9-11-40-25-18(14-32-37(25)7)23-30-10-8-22(35-23)36-26(38)41-27(2,3)4/h8,10,12-16,39H,9,11H2,1-7H3,(H,31,33)(H,30,35,36,38)/t16-/m0/s1.
What are the key properties of tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate?
tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate has a molecular weight of 615.16 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[(3S)-3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 171482382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).