5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide — IUPAC name, SMILES, InChIKey & properties

Name: 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide

5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide (PubChem CID 159021135) has the molecular formula C51H53ClN18O5S5 and a molecular weight of 1193.89 g/mol. Its IUPAC name is 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name	5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide
PubChem CID	159021135
Molecular Formula	C51H53ClN18O5S5
Molecular Weight	1193.89 g/mol
Exact Mass	1192.27
IUPAC Name	5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide
SMILES	C/C=C/c1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.Cc1nc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)sc1C(C)C.NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChI	InChI=1S/C17H19ClN6S.C17H16N6O3S2.C17H18N6O2S2/c1-8(2)14-9(3)20-17(25-14)16-19-7-11(18)15(22-16)21-13-6-12(23-24-13)10-4-5-10;18-28(25,26)15-6-5-13(27-15)17-19-9-11(2-1-7-24)16(21-17)20-14-8-12(22-23-14)10-3-4-10;1-2-3-11-9-19-17(13-6-7-15(26-13)27(18,24)25)21-16(11)20-14-8-12(22-23-14)10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H2,19,21,22,23,24);5-6,8-10,24H,3-4,7H2,(H2,18,25,26)(H2,19,20,21,22,23);2-3,6-10H,4-5H2,1H3,(H2,18,24,25)(H2,19,20,21,22,23)/b;;3-2+
InChIKey	JTSHNOUSJAILFX-CITOEQSFSA-N
XLogP	9.80
TPSA	352.91 Å²
H-Bond Donors	9
H-Bond Acceptors	21
Rotatable Bonds	16
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1193.89
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide (CID 159021135) is 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide is C/C=C/c1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.Cc1nc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)sc1C(C)C.NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.

What is the InChIKey of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide?

The InChIKey is JTSHNOUSJAILFX-CITOEQSFSA-N. The full InChI is InChI=1S/C17H19ClN6S.C17H16N6O3S2.C17H18N6O2S2/c1-8(2)14-9(3)20-17(25-14)16-19-7-11(18)15(22-16)21-13-6-12(23-24-13)10-4-5-10;18-28(25,26)15-6-5-13(27-15)17-19-9-11(2-1-7-24)16(21-17)20-14-8-12(22-23-14)10-3-4-10;1-2-3-11-9-19-17(13-6-7-15(26-13)27(18,24)25)21-16(11)20-14-8-12(22-23-14)10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H2,19,21,22,23,24);5-6,8-10,24H,3-4,7H2,(H2,18,25,26)(H2,19,20,21,22,23);2-3,6-10H,4-5H2,1H3,(H2,18,24,25)(H2,19,20,21,22,23)/b;;3-2+.

What are the key properties of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide?

Where does this data come from?

All data for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)pyrimidin-4-amine;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-prop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 159021135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).