[4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

C33H44N6O5S — CID 70313321

IUPAC[4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
SMILESCCN(CC)c1ncc(N(CC)C(=O)c2cccs2)c(NC(Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C33H44N6O5S/c1-7-37(8-2)31-34-22-26(39(9-3)29(40)27-13-12-20-45-27)28(36-31)35-25(30(41)44-33(4,5)6)21-23-14-16-24(17-15-23)43-32(42)38-18-10-11-19-38/h12-17,20,22,25H,7-11,18-19,21H2,1-6H3,(H,34,35,36)
InChIKeyJCNFHNMNKUYQDY-UHFFFAOYSA-N
MW636.82 g/mol
LogP6.01
Rot. Bonds12

About [4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

[4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 70313321) has the molecular formula C33H44N6O5S and a molecular weight of 636.82 g/mol. Its IUPAC name is [4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
PubChem CID70313321
Molecular FormulaC33H44N6O5S
Molecular Weight636.82 g/mol
Exact Mass636.31
IUPAC Name[4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
SMILESCCN(CC)c1ncc(N(CC)C(=O)c2cccs2)c(NC(Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C33H44N6O5S/c1-7-37(8-2)31-34-22-26(39(9-3)29(40)27-13-12-20-45-27)28(36-31)35-25(30(41)44-33(4,5)6)21-23-14-16-24(17-15-23)43-32(42)38-18-10-11-19-38/h12-17,20,22,25H,7-11,18-19,21H2,1-6H3,(H,34,35,36)
InChIKeyJCNFHNMNKUYQDY-UHFFFAOYSA-N
XLogP6.01
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (CID 70313321) is [4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is CCN(CC)c1ncc(N(CC)C(=O)c2cccs2)c(NC(Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of [4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is JCNFHNMNKUYQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O5S/c1-7-37(8-2)31-34-22-26(39(9-3)29(40)27-13-12-20-45-27)28(36-31)35-25(30(41)44-33(4,5)6)21-23-14-16-24(17-15-23)43-32(42)38-18-10-11-19-38/h12-17,20,22,25H,7-11,18-19,21H2,1-6H3,(H,34,35,36).
What are the key properties of [4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
[4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 636.82 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 70313321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).