N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide

C27H30N6O2S2 — CID 176964010

IUPACN-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide
SMILESCc1nc(Oc2ccc(S(=O)NC3(C)CC3)c3ccccc23)c(-c2ccnc(NC3CCCNC3)n2)s1
InChIInChI=1S/C27H30N6O2S2/c1-17-30-25(24(36-17)21-11-15-29-26(32-21)31-18-6-5-14-28-16-18)35-22-9-10-23(20-8-4-3-7-19(20)22)37(34)33-27(2)12-13-27/h3-4,7-11,15,18,28,33H,5-6,12-14,16H2,1-2H3,(H,29,31,32)
InChIKeyOWXLUJUJPRSGCJ-UHFFFAOYSA-N
MW534.71 g/mol
LogP5.18
Rot. Bonds8

About N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide

N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide (PubChem CID 176964010) has the molecular formula C27H30N6O2S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide
PubChem CID176964010
Molecular FormulaC27H30N6O2S2
Molecular Weight534.71 g/mol
Exact Mass534.19
IUPAC NameN-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide
SMILESCc1nc(Oc2ccc(S(=O)NC3(C)CC3)c3ccccc23)c(-c2ccnc(NC3CCCNC3)n2)s1
InChIInChI=1S/C27H30N6O2S2/c1-17-30-25(24(36-17)21-11-15-29-26(32-21)31-18-6-5-14-28-16-18)35-22-9-10-23(20-8-4-3-7-19(20)22)37(34)33-27(2)12-13-27/h3-4,7-11,15,18,28,33H,5-6,12-14,16H2,1-2H3,(H,29,31,32)
InChIKeyOWXLUJUJPRSGCJ-UHFFFAOYSA-N
XLogP5.18
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide
CID 146440348
2,2,2-trifluoro-N-[6-methoxy-5-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]-2-pyridinyl]ethanesulfinamide
CID 176963580
1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide
CID 176963665
1-[4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]imidazolidin-2-one
CID 176963658
4-methyl-N-piperidin-3-ylpyrimidin-2-amine;2-[4-[(2-methyl-1,3-thiazol-4-yl)oxy]naphthalen-1-yl]-1,2-thiazolidine 1-oxide
CID 176963909
4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
CID 174239766
N-[(3S)-piperidin-3-yl]-4-pyridazin-4-ylpyrimidin-2-amine
CID 175699091
N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide
CID 176963754
2-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-thiazole-5-sulfonamide
CID 135327749
1-[(1S)-2,2-dimethylcyclopropyl]-2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanone
CID 158684149
4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
CID 174239741
4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158321024

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide?
The IUPAC name of N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide (CID 176964010) is N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide.
What is the SMILES notation for N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide?
The canonical SMILES for N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide is Cc1nc(Oc2ccc(S(=O)NC3(C)CC3)c3ccccc23)c(-c2ccnc(NC3CCCNC3)n2)s1.
What is the InChIKey of N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide?
The InChIKey is OWXLUJUJPRSGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S2/c1-17-30-25(24(36-17)21-11-15-29-26(32-21)31-18-6-5-14-28-16-18)35-22-9-10-23(20-8-4-3-7-19(20)22)37(34)33-27(2)12-13-27/h3-4,7-11,15,18,28,33H,5-6,12-14,16H2,1-2H3,(H,29,31,32).
What are the key properties of N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide?
N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide has a molecular weight of 534.71 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide is sourced from PubChem (CID 176964010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).