3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one

C28H31N5O — CID 22185209

IUPAC3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one
SMILESCC(C)NCC1CCCN1c1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c(=O)n1C
InChIInChI=1S/C28H31N5O/c1-19(2)30-18-24-9-6-16-33(24)28-31-26(21-12-14-29-15-13-21)25(27(34)32(28)3)23-11-10-20-7-4-5-8-22(20)17-23/h4-5,7-8,10-15,17,19,24,30H,6,9,16,18H2,1-3H3
InChIKeyKRKFYVSYDWBYRY-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.63
Rot. Bonds6

About 3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one

3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 22185209) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one
PubChem CID22185209
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one
SMILESCC(C)NCC1CCCN1c1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c(=O)n1C
InChIInChI=1S/C28H31N5O/c1-19(2)30-18-24-9-6-16-33(24)28-31-26(21-12-14-29-15-13-21)25(27(34)32(28)3)23-11-10-20-7-4-5-8-22(20)17-23/h4-5,7-8,10-15,17,19,24,30H,6,9,16,18H2,1-3H3
InChIKeyKRKFYVSYDWBYRY-UHFFFAOYSA-N
XLogP4.63
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one (CID 22185209) is 3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one is CC(C)NCC1CCCN1c1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c(=O)n1C.
What is the InChIKey of 3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is KRKFYVSYDWBYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-19(2)30-18-24-9-6-16-33(24)28-31-26(21-12-14-29-15-13-21)25(27(34)32(28)3)23-11-10-20-7-4-5-8-22(20)17-23/h4-5,7-8,10-15,17,19,24,30H,6,9,16,18H2,1-3H3.
What are the key properties of 3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one?
3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 453.59 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-naphthalen-2-yl-2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 22185209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).