3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C22H29N7O2 — CID 50924592

IUPAC3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(NCCN3CCOCC3)nc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H29N7O2/c1-15(2)26-21-20-18(25-14-28(3)22(20)30)12-17(27-21)16-4-5-19(24-13-16)23-6-7-29-8-10-31-11-9-29/h4-5,12-15H,6-11H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyLYHDBDHCLRPUBS-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.95
Rot. Bonds7

About 3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50924592) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50924592
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(NCCN3CCOCC3)nc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H29N7O2/c1-15(2)26-21-20-18(25-14-28(3)22(20)30)12-17(27-21)16-4-5-19(24-13-16)23-6-7-29-8-10-31-11-9-29/h4-5,12-15H,6-11H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyLYHDBDHCLRPUBS-UHFFFAOYSA-N
XLogP1.95
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50924592) is 3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(NCCN3CCOCC3)nc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LYHDBDHCLRPUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-15(2)26-21-20-18(25-14-28(3)22(20)30)12-17(27-21)16-4-5-19(24-13-16)23-6-7-29-8-10-31-11-9-29/h4-5,12-15H,6-11H2,1-3H3,(H,23,24)(H,26,27).
What are the key properties of 3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 423.52 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50924592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).