[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone

C25H33N5O2 — CID 163200321

IUPAC[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H33N5O2/c1-17-12-19-13-26-25(27-20-8-10-32-11-9-20)28-23(19)16-30(17)24(31)22-15-29(2)14-21(22)18-6-4-3-5-7-18/h3-7,13,17,20-22H,8-12,14-16H2,1-2H3,(H,26,27,28)/t17-,21-,22+/m1/s1
InChIKeyURSYPXIFYVLKOA-YHYVQYDKSA-N
MW435.57 g/mol
LogP2.69
Rot. Bonds4

About [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone

[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone (PubChem CID 163200321) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone
PubChem CID163200321
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H33N5O2/c1-17-12-19-13-26-25(27-20-8-10-32-11-9-20)28-23(19)16-30(17)24(31)22-15-29(2)14-21(22)18-6-4-3-5-7-18/h3-7,13,17,20-22H,8-12,14-16H2,1-2H3,(H,26,27,28)/t17-,21-,22+/m1/s1
InChIKeyURSYPXIFYVLKOA-YHYVQYDKSA-N
XLogP2.69
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone?
The IUPAC name of [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone (CID 163200321) is [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone?
The canonical SMILES for [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone is C[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone?
The InChIKey is URSYPXIFYVLKOA-YHYVQYDKSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-17-12-19-13-26-25(27-20-8-10-32-11-9-20)28-23(19)16-30(17)24(31)22-15-29(2)14-21(22)18-6-4-3-5-7-18/h3-7,13,17,20-22H,8-12,14-16H2,1-2H3,(H,26,27,28)/t17-,21-,22+/m1/s1.
What are the key properties of [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone?
[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone has a molecular weight of 435.57 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 163200321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).