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

C26H32N6O3 — CID 137498309

IUPACcyclopropylmethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESC[C@@H]1COCCN1c1cc(C2CCN(C(=O)OCC3CC3)CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C26H32N6O3/c1-17-15-34-13-12-32(17)23-14-22(19-6-10-31(11-7-19)26(33)35-16-18-2-3-18)29-25(30-23)21-5-9-28-24-20(21)4-8-27-24/h4-5,8-9,14,17-19H,2-3,6-7,10-13,15-16H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyIUKKXHYNTRHWFT-QGZVFWFLSA-N
MW476.58 g/mol
LogP3.97
Rot. Bonds5

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

cyclopropylmethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 137498309) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is cyclopropylmethyl 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 Namecyclopropylmethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID137498309
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Namecyclopropylmethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESC[C@@H]1COCCN1c1cc(C2CCN(C(=O)OCC3CC3)CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C26H32N6O3/c1-17-15-34-13-12-32(17)23-14-22(19-6-10-31(11-7-19)26(33)35-16-18-2-3-18)29-25(30-23)21-5-9-28-24-20(21)4-8-27-24/h4-5,8-9,14,17-19H,2-3,6-7,10-13,15-16H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyIUKKXHYNTRHWFT-QGZVFWFLSA-N
XLogP3.97
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 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 cyclopropylmethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate (CID 137498309) is cyclopropylmethyl 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 cyclopropylmethyl 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 cyclopropylmethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate is C[C@@H]1COCCN1c1cc(C2CCN(C(=O)OCC3CC3)CC2)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of cyclopropylmethyl 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 IUKKXHYNTRHWFT-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-17-15-34-13-12-32(17)23-14-22(19-6-10-31(11-7-19)26(33)35-16-18-2-3-18)29-25(30-23)21-5-9-28-24-20(21)4-8-27-24/h4-5,8-9,14,17-19H,2-3,6-7,10-13,15-16H2,1H3,(H,27,28)/t17-/m1/s1.
What are the key properties of cyclopropylmethyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
cyclopropylmethyl 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 476.58 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 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 137498309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).