5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile

C27H32N6O3 — CID 57441902

IUPAC5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C#N
InChIInChI=1S/C27H32N6O3/c1-17(2)36-24-8-5-20(13-21(24)14-28)23-7-6-22-25(29-23)30-27(33-10-12-35-16-19(33)4)31-26(22)32-9-11-34-15-18(32)3/h5-8,13,17-19H,9-12,15-16H2,1-4H3/t18-,19-/m0/s1
InChIKeyYZUDNVWEQFAKAY-OALUTQOASA-N
MW488.59 g/mol
LogP3.80
Rot. Bonds5

About 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile

5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 57441902) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile
PubChem CID57441902
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C#N
InChIInChI=1S/C27H32N6O3/c1-17(2)36-24-8-5-20(13-21(24)14-28)23-7-6-22-25(29-23)30-27(33-10-12-35-16-19(33)4)31-26(22)32-9-11-34-15-18(32)3/h5-8,13,17-19H,9-12,15-16H2,1-4H3/t18-,19-/m0/s1
InChIKeyYZUDNVWEQFAKAY-OALUTQOASA-N
XLogP3.80
TPSA96.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile (CID 57441902) is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C#N.
What is the InChIKey of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is YZUDNVWEQFAKAY-OALUTQOASA-N. The full InChI is InChI=1S/C27H32N6O3/c1-17(2)36-24-8-5-20(13-21(24)14-28)23-7-6-22-25(29-23)30-27(33-10-12-35-16-19(33)4)31-26(22)32-9-11-34-15-18(32)3/h5-8,13,17-19H,9-12,15-16H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile?
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 488.59 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 57441902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).