8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

C21H24FN7 — CID 68933900

IUPAC8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(N)c2c(n1)C(c1cc(C3CC3)n[nH]1)NCC2)c1ccc(F)cc1
InChIInChI=1S/C21H24FN7/c1-11(12-4-6-14(22)7-5-12)25-21-26-18-15(20(23)27-21)8-9-24-19(18)17-10-16(28-29-17)13-2-3-13/h4-7,10-11,13,19,24H,2-3,8-9H2,1H3,(H,28,29)(H3,23,25,26,27)/t11-,19?/m0/s1
InChIKeyJJFGEOKKFIZHLJ-IFGYVTRGSA-N
MW393.47 g/mol
LogP3.21
Rot. Bonds5

About 8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 68933900) has the molecular formula C21H24FN7 and a molecular weight of 393.47 g/mol. Its IUPAC name is 8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID68933900
Molecular FormulaC21H24FN7
Molecular Weight393.47 g/mol
Exact Mass393.21
IUPAC Name8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(N)c2c(n1)C(c1cc(C3CC3)n[nH]1)NCC2)c1ccc(F)cc1
InChIInChI=1S/C21H24FN7/c1-11(12-4-6-14(22)7-5-12)25-21-26-18-15(20(23)27-21)8-9-24-19(18)17-10-16(28-29-17)13-2-3-13/h4-7,10-11,13,19,24H,2-3,8-9H2,1H3,(H,28,29)(H3,23,25,26,27)/t11-,19?/m0/s1
InChIKeyJJFGEOKKFIZHLJ-IFGYVTRGSA-N
XLogP3.21
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine (CID 68933900) is 8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine is C[C@H](Nc1nc(N)c2c(n1)C(c1cc(C3CC3)n[nH]1)NCC2)c1ccc(F)cc1.
What is the InChIKey of 8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is JJFGEOKKFIZHLJ-IFGYVTRGSA-N. The full InChI is InChI=1S/C21H24FN7/c1-11(12-4-6-14(22)7-5-12)25-21-26-18-15(20(23)27-21)8-9-24-19(18)17-10-16(28-29-17)13-2-3-13/h4-7,10-11,13,19,24H,2-3,8-9H2,1H3,(H,28,29)(H3,23,25,26,27)/t11-,19?/m0/s1.
What are the key properties of 8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 393.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 68933900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).