N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C21H22FN5O3S — CID 143323457

IUPACN-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(F)Oc1ccc(Nc2ncnc3c2CCN(c2ncccc2S(C)(=O)=O)C3)cc1
InChIInChI=1S/C21H22FN5O3S/c1-14(22)30-16-7-5-15(6-8-16)26-20-17-9-11-27(12-18(17)24-13-25-20)21-19(31(2,28)29)4-3-10-23-21/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,24,25,26)
InChIKeyYKJYPVPFBHEGCZ-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.28
Rot. Bonds6

About N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 143323457) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID143323457
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC NameN-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(F)Oc1ccc(Nc2ncnc3c2CCN(c2ncccc2S(C)(=O)=O)C3)cc1
InChIInChI=1S/C21H22FN5O3S/c1-14(22)30-16-7-5-15(6-8-16)26-20-17-9-11-27(12-18(17)24-13-25-20)21-19(31(2,28)29)4-3-10-23-21/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,24,25,26)
InChIKeyYKJYPVPFBHEGCZ-UHFFFAOYSA-N
XLogP3.28
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 143323457) is N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CC(F)Oc1ccc(Nc2ncnc3c2CCN(c2ncccc2S(C)(=O)=O)C3)cc1.
What is the InChIKey of N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is YKJYPVPFBHEGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-14(22)30-16-7-5-15(6-8-16)26-20-17-9-11-27(12-18(17)24-13-25-20)21-19(31(2,28)29)4-3-10-23-21/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,24,25,26).
What are the key properties of N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 443.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-fluoroethoxy)phenyl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 143323457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).