bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate

C82H98N24O18S3 — CID 158694742

About bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate

bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 158694742) has the molecular formula C82H98N24O18S3 and a molecular weight of 1804.04 g/mol. Its IUPAC name is bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 158694742
• Molecular Formula: C82H98N24O18S3
• Molecular Weight: 1804.04 g/mol
• Exact Mass: 1802.67
• IUPAC Name: bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(Nc2cc(N3CCN(C(=O)OC(C)C(=O)OC(C)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(=O)OC(C)C(=O)OC(C)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(=O)OCC(=O)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
• InChI: InChI=1S/2C28H34N8O6S.C26H30N8O6S/c2*1-16-14-23(34-33-16)30-22-15-24(35-10-12-36(13-11-35)28(40)41-17(2)26(39)42-18(3)37)32-27(31-22)43-21-8-6-20(7-9-21)29-25(38)19-4-5-19;1-16-12-21(32-31-16)28-20-13-22(33-8-10-34(11-9-33)26(38)39-14-23(36)40-15-35)30-25(29-20)41-19-6-4-18(5-7-19)27-24(37)17-2-3-17/h2*6-9,14-15,17-19,37H,4-5,10-13H2,1-3H3,(H,29,38)(H2,30,31,32,33,34);4-7,12-13,17,35H,2-3,8-11,14-15H2,1H3,(H,27,37)(H2,28,29,30,31,32)
• InChIKey: IGUJLJQUKHNMQH-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 524.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1804.04
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 158694742) is bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc(Nc2cc(N3CCN(C(=O)OC(C)C(=O)OC(C)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(=O)OC(C)C(=O)OC(C)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(=O)OCC(=O)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.

What is the InChIKey of bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is IGUJLJQUKHNMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H34N8O6S.C26H30N8O6S/c2*1-16-14-23(34-33-16)30-22-15-24(35-10-12-36(13-11-35)28(40)41-17(2)26(39)42-18(3)37)32-27(31-22)43-21-8-6-20(7-9-21)29-25(38)19-4-5-19;1-16-12-21(32-31-16)28-20-13-22(33-8-10-34(11-9-33)26(38)39-14-23(36)40-15-35)30-25(29-20)41-19-6-4-18(5-7-19)27-24(37)17-2-3-17/h2*6-9,14-15,17-19,37H,4-5,10-13H2,1-3H3,(H,29,38)(H2,30,31,32,33,34);4-7,12-13,17,35H,2-3,8-11,14-15H2,1H3,(H,27,37)(H2,28,29,30,31,32).

What are the key properties of bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?

bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 1804.04 g/mol, XLogP of 9.06, 30 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis([1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate);[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158694742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).