tert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H26N6O2 — CID 11633369

IUPACtert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C24H26N6O2/c1-24(2,3)32-23(31)30-10-7-15(8-11-30)20-13-18-21(26-14-27-22(18)29-20)28-17-4-5-19-16(12-17)6-9-25-19/h4-7,9,12-14,25H,8,10-11H2,1-3H3,(H2,26,27,28,29)
InChIKeyFDWOTUZQROZVRJ-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.21
Rot. Bonds3

About tert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11633369) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11633369
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Nametert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C24H26N6O2/c1-24(2,3)32-23(31)30-10-7-15(8-11-30)20-13-18-21(26-14-27-22(18)29-20)28-17-4-5-19-16(12-17)6-9-25-19/h4-7,9,12-14,25H,8,10-11H2,1-3H3,(H2,26,27,28,29)
InChIKeyFDWOTUZQROZVRJ-UHFFFAOYSA-N
XLogP5.21
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11633369) is tert-butyl 4-[4-(1H-indol-5-ylamino)-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-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)ncnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FDWOTUZQROZVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-24(2,3)32-23(31)30-10-7-15(8-11-30)20-13-18-21(26-14-27-22(18)29-20)28-17-4-5-19-16(12-17)6-9-25-19/h4-7,9,12-14,25H,8,10-11H2,1-3H3,(H2,26,27,28,29).
What are the key properties of tert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 5.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1H-indol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11633369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).