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

C40H50N8O14S — CID 134215511

IUPAC[1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(Nc2cc(N3CCN(C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C40H50N8O14S/c1-20-18-31(46-45-20)42-30-19-32(44-39(43-30)63-29-12-10-28(11-13-29)41-33(50)27-8-9-27)47-14-16-48(17-15-47)40(56)61-25(6)37(54)59-23(4)35(52)57-21(2)34(51)58-22(3)36(53)60-24(5)38(55)62-26(7)49/h10-13,18-19,21-27,49H,8-9,14-17H2,1-7H3,(H,41,50)(H2,42,43,44,45,46)
InChIKeyJRVKUSIKYAIAQZ-UHFFFAOYSA-N
MW898.95 g/mol
LogP3.01
Rot. Bonds18

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

[1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134215511) has the molecular formula C40H50N8O14S and a molecular weight of 898.95 g/mol. Its IUPAC name is [1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134215511
Molecular FormulaC40H50N8O14S
Molecular Weight898.95 g/mol
Exact Mass898.32
IUPAC Name[1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(Nc2cc(N3CCN(C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C40H50N8O14S/c1-20-18-31(46-45-20)42-30-19-32(44-39(43-30)63-29-12-10-28(11-13-29)41-33(50)27-8-9-27)47-14-16-48(17-15-47)40(56)61-25(6)37(54)59-23(4)35(52)57-21(2)34(51)58-22(3)36(53)60-24(5)38(55)62-26(7)49/h10-13,18-19,21-27,49H,8-9,14-17H2,1-7H3,(H,41,50)(H2,42,43,44,45,46)
InChIKeyJRVKUSIKYAIAQZ-UHFFFAOYSA-N
XLogP3.01
TPSA280.10 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.95
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of [1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134215511) is [1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 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 [1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for [1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 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)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of [1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JRVKUSIKYAIAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O14S/c1-20-18-31(46-45-20)42-30-19-32(44-39(43-30)63-29-12-10-28(11-13-29)41-33(50)27-8-9-27)47-14-16-48(17-15-47)40(56)61-25(6)37(54)59-23(4)35(52)57-21(2)34(51)58-22(3)36(53)60-24(5)38(55)62-26(7)49/h10-13,18-19,21-27,49H,8-9,14-17H2,1-7H3,(H,41,50)(H2,42,43,44,45,46).
What are the key properties of [1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
[1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 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 898.95 g/mol, XLogP of 3.01, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[1-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 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 134215511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).