tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H34N6O2 — CID 58709791

IUPACtert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cccc(C5CCNCC5)c4)ncnc3[nH]2)CC1
InChIInChI=1S/C27H34N6O2/c1-27(2,3)35-26(34)33-13-9-19(10-14-33)23-16-22-24(29-17-30-25(22)32-23)31-21-6-4-5-20(15-21)18-7-11-28-12-8-18/h4-6,9,15-18,28H,7-8,10-14H2,1-3H3,(H2,29,30,31,32)
InChIKeyXCTDNAYQTZRFCT-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58709791) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58709791
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Nametert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cccc(C5CCNCC5)c4)ncnc3[nH]2)CC1
InChIInChI=1S/C27H34N6O2/c1-27(2,3)35-26(34)33-13-9-19(10-14-33)23-16-22-24(29-17-30-25(22)32-23)31-21-6-4-5-20(15-21)18-7-11-28-12-8-18/h4-6,9,15-18,28H,7-8,10-14H2,1-3H3,(H2,29,30,31,32)
InChIKeyXCTDNAYQTZRFCT-UHFFFAOYSA-N
XLogP5.19
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11597243
tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709998
tert-butyl 4-[4-[(3-ethyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709831
tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143483013
tert-butyl 4-[4-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709960
tert-butyl 4-(5-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59854562
4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 69275552
tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90411607
N-tert-butyl-4-[4-[(3-methylimidazo[1,5-a]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 69274221
N-tert-butyl-4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58709959
N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 69276859
tert-butyl 4-[5-cyano-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58709791) is tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cccc(C5CCNCC5)c4)ncnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XCTDNAYQTZRFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-27(2,3)35-26(34)33-13-9-19(10-14-33)23-16-22-24(29-17-30-25(22)32-23)31-21-6-4-5-20(15-21)18-7-11-28-12-8-18/h4-6,9,15-18,28H,7-8,10-14H2,1-3H3,(H2,29,30,31,32).
What are the key properties of tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58709791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).