tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate

C35H43N7O3 — CID 164853457

IUPACtert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate
SMILESCOc1cc(N2CCN(CC3CN(C(=O)OC(C)(C)C)C3)CC2)ccc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1
InChIInChI=1S/C35H43N7O3/c1-35(2,3)45-34(43)41-21-24(22-41)20-39-15-17-40(18-16-39)26-11-12-30(32(19-26)44-4)38-33-36-14-13-29(37-33)28-23-42(25-9-10-25)31-8-6-5-7-27(28)31/h5-8,11-14,19,23-25H,9-10,15-18,20-22H2,1-4H3,(H,36,37,38)
InChIKeyYZVYENBZHVLMRN-UHFFFAOYSA-N
MW609.78 g/mol
LogP6.17
Rot. Bonds8

About tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 164853457) has the molecular formula C35H43N7O3 and a molecular weight of 609.78 g/mol. Its IUPAC name is tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate
PubChem CID164853457
Molecular FormulaC35H43N7O3
Molecular Weight609.78 g/mol
Exact Mass609.34
IUPAC Nametert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate
SMILESCOc1cc(N2CCN(CC3CN(C(=O)OC(C)(C)C)C3)CC2)ccc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1
InChIInChI=1S/C35H43N7O3/c1-35(2,3)45-34(43)41-21-24(22-41)20-39-15-17-40(18-16-39)26-11-12-30(32(19-26)44-4)38-33-36-14-13-29(37-33)28-23-42(25-9-10-25)31-8-6-5-7-27(28)31/h5-8,11-14,19,23-25H,9-10,15-18,20-22H2,1-4H3,(H,36,37,38)
InChIKeyYZVYENBZHVLMRN-UHFFFAOYSA-N
XLogP6.17
TPSA87.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate (CID 164853457) is tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate is COc1cc(N2CCN(CC3CN(C(=O)OC(C)(C)C)C3)CC2)ccc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1.
What is the InChIKey of tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is YZVYENBZHVLMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O3/c1-35(2,3)45-34(43)41-21-24(22-41)20-39-15-17-40(18-16-39)26-11-12-30(32(19-26)44-4)38-33-36-14-13-29(37-33)28-23-42(25-9-10-25)31-8-6-5-7-27(28)31/h5-8,11-14,19,23-25H,9-10,15-18,20-22H2,1-4H3,(H,36,37,38).
What are the key properties of tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 609.78 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 164853457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).