tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

C27H38ClN9O3 — CID 126665290

IUPACtert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(NC4CC5CN(C(=O)NC6CC6)CC5C4)n3)cn2)C1
InChIInChI=1S/C27H38ClN9O3/c1-27(2,3)40-26(39)35-7-6-21(15-35)37-14-20(10-30-37)32-24-29-11-22(28)23(34-24)31-19-8-16-12-36(13-17(16)9-19)25(38)33-18-4-5-18/h10-11,14,16-19,21H,4-9,12-13,15H2,1-3H3,(H,33,38)(H2,29,31,32,34)
InChIKeyOEGBVCZZWXUWLQ-UHFFFAOYSA-N
MW572.11 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 126665290) has the molecular formula C27H38ClN9O3 and a molecular weight of 572.11 g/mol. Its IUPAC name is tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID126665290
Molecular FormulaC27H38ClN9O3
Molecular Weight572.11 g/mol
Exact Mass571.28
IUPAC Nametert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(NC4CC5CN(C(=O)NC6CC6)CC5C4)n3)cn2)C1
InChIInChI=1S/C27H38ClN9O3/c1-27(2,3)40-26(39)35-7-6-21(15-35)37-14-20(10-30-37)32-24-29-11-22(28)23(34-24)31-19-8-16-12-36(13-17(16)9-19)25(38)33-18-4-5-18/h10-11,14,16-19,21H,4-9,12-13,15H2,1-3H3,(H,33,38)(H2,29,31,32,34)
InChIKeyOEGBVCZZWXUWLQ-UHFFFAOYSA-N
XLogP4.25
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.11
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 126665290) is tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(NC4CC5CN(C(=O)NC6CC6)CC5C4)n3)cn2)C1.
What is the InChIKey of tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is OEGBVCZZWXUWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN9O3/c1-27(2,3)40-26(39)35-7-6-21(15-35)37-14-20(10-30-37)32-24-29-11-22(28)23(34-24)31-19-8-16-12-36(13-17(16)9-19)25(38)33-18-4-5-18/h10-11,14,16-19,21H,4-9,12-13,15H2,1-3H3,(H,33,38)(H2,29,31,32,34).
What are the key properties of tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 572.11 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126665290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).