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

C32H40N8O7S — CID 126705755

IUPAC[1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate
SMILESCOC(C)C(=O)OC(C)C(=O)OC(C)C(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1
InChIInChI=1S/C32H40N8O7S/c1-18-16-26(38-37-18)34-25-17-27(36-32(35-25)48-24-10-8-23(9-11-24)33-28(41)22-6-7-22)39-12-14-40(15-13-39)29(42)19(2)46-31(44)21(4)47-30(43)20(3)45-5/h8-11,16-17,19-22H,6-7,12-15H2,1-5H3,(H,33,41)(H2,34,35,36,37,38)
InChIKeyHPLFBSGRXKJPNM-UHFFFAOYSA-N
MW680.79 g/mol
LogP3.30
Rot. Bonds13

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

[1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate (PubChem CID 126705755) has the molecular formula C32H40N8O7S and a molecular weight of 680.79 g/mol. Its IUPAC name is [1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate.

Molecular Properties

Compound Name[1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate
PubChem CID126705755
Molecular FormulaC32H40N8O7S
Molecular Weight680.79 g/mol
Exact Mass680.27
IUPAC Name[1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate
SMILESCOC(C)C(=O)OC(C)C(=O)OC(C)C(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1
InChIInChI=1S/C32H40N8O7S/c1-18-16-26(38-37-18)34-25-17-27(36-32(35-25)48-24-10-8-23(9-11-24)33-28(41)22-6-7-22)39-12-14-40(15-13-39)29(42)19(2)46-31(44)21(4)47-30(43)20(3)45-5/h8-11,16-17,19-22H,6-7,12-15H2,1-5H3,(H,33,41)(H2,34,35,36,37,38)
InChIKeyHPLFBSGRXKJPNM-UHFFFAOYSA-N
XLogP3.30
TPSA180.97 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate?
The IUPAC name of [1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate (CID 126705755) is [1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate.
What is the SMILES notation for [1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate?
The canonical SMILES for [1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate is COC(C)C(=O)OC(C)C(=O)OC(C)C(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.
What is the InChIKey of [1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate?
The InChIKey is HPLFBSGRXKJPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O7S/c1-18-16-26(38-37-18)34-25-17-27(36-32(35-25)48-24-10-8-23(9-11-24)33-28(41)22-6-7-22)39-12-14-40(15-13-39)29(42)19(2)46-31(44)21(4)47-30(43)20(3)45-5/h8-11,16-17,19-22H,6-7,12-15H2,1-5H3,(H,33,41)(H2,34,35,36,37,38).
What are the key properties of [1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate?
[1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate has a molecular weight of 680.79 g/mol, XLogP of 3.30, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate is sourced from PubChem (CID 126705755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).