propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate

C25H32N6O3 — CID 137498435

IUPACpropan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C25H32N6O3/c1-16(2)34-25(32)30-10-6-18(7-11-30)21-14-22(31-12-13-33-15-17(31)3)29-24(28-21)20-5-9-27-23-19(20)4-8-26-23/h4-5,8-9,14,16-18H,6-7,10-13,15H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyHTBOZHFTAYYTLK-QGZVFWFLSA-N
MW464.57 g/mol
LogP3.97
Rot. Bonds4

About propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate

propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 137498435) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID137498435
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Namepropan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C25H32N6O3/c1-16(2)34-25(32)30-10-6-18(7-11-30)21-14-22(31-12-13-33-15-17(31)3)29-24(28-21)20-5-9-27-23-19(20)4-8-26-23/h4-5,8-9,14,16-18H,6-7,10-13,15H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyHTBOZHFTAYYTLK-QGZVFWFLSA-N
XLogP3.97
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate (CID 137498435) is propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.
What is the InChIKey of propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is HTBOZHFTAYYTLK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-16(2)34-25(32)30-10-6-18(7-11-30)21-14-22(31-12-13-33-15-17(31)3)29-24(28-21)20-5-9-27-23-19(20)4-8-26-23/h4-5,8-9,14,16-18H,6-7,10-13,15H2,1-3H3,(H,26,27)/t17-/m1/s1.
What are the key properties of propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137498435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).