N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide

C22H24F2N6O — CID 175335378

IUPACN-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc3c(NC(C)c4ccc(F)c(F)c4)nc(C)nc3cn2)C1
InChIInChI=1S/C22H24F2N6O/c1-12(15-4-5-18(23)19(24)8-15)26-22-17-9-21(25-10-20(17)27-13(2)28-22)30-7-6-16(11-30)29-14(3)31/h4-5,8-10,12,16H,6-7,11H2,1-3H3,(H,29,31)(H,26,27,28)/t12?,16-/m1/s1
InChIKeyFCAOXYSWPYWVGO-PVQCJRHBSA-N
MW426.47 g/mol
LogP3.50
Rot. Bonds5

About N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide (PubChem CID 175335378) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
PubChem CID175335378
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC NameN-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc3c(NC(C)c4ccc(F)c(F)c4)nc(C)nc3cn2)C1
InChIInChI=1S/C22H24F2N6O/c1-12(15-4-5-18(23)19(24)8-15)26-22-17-9-21(25-10-20(17)27-13(2)28-22)30-7-6-16(11-30)29-14(3)31/h4-5,8-10,12,16H,6-7,11H2,1-3H3,(H,29,31)(H,26,27,28)/t12?,16-/m1/s1
InChIKeyFCAOXYSWPYWVGO-PVQCJRHBSA-N
XLogP3.50
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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6-Amino-4-[(3-methylphenyl)amino]pyrido[3,4-d]pyrimidine
CID 5328375
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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide (CID 175335378) is N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2cc3c(NC(C)c4ccc(F)c(F)c4)nc(C)nc3cn2)C1.
What is the InChIKey of N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is FCAOXYSWPYWVGO-PVQCJRHBSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-12(15-4-5-18(23)19(24)8-15)26-22-17-9-21(25-10-20(17)27-13(2)28-22)30-7-6-16(11-30)29-14(3)31/h4-5,8-10,12,16H,6-7,11H2,1-3H3,(H,29,31)(H,26,27,28)/t12?,16-/m1/s1.
What are the key properties of N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 426.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 175335378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).