4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine

C21H26FN7 — CID 151516903

IUPAC4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine
SMILESC[C@H](/N=C1\NC2=C(CNCC2)C(N)(c2cc(C3CC3)[nH]n2)N1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN7/c1-12(13-4-6-15(22)7-5-13)25-20-26-17-8-9-24-11-16(17)21(23,27-20)19-10-18(28-29-19)14-2-3-14/h4-7,10,12,14,24H,2-3,8-9,11,23H2,1H3,(H,28,29)(H2,25,26,27)/t12-,21?/m0/s1
InChIKeyPTQOBBHBMQASSO-SXWUCCAISA-N
MW395.49 g/mol
LogP2.10
Rot. Bonds4

About 4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine

4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine (PubChem CID 151516903) has the molecular formula C21H26FN7 and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine
PubChem CID151516903
Molecular FormulaC21H26FN7
Molecular Weight395.49 g/mol
Exact Mass395.22
IUPAC Name4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine
SMILESC[C@H](/N=C1\NC2=C(CNCC2)C(N)(c2cc(C3CC3)[nH]n2)N1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN7/c1-12(13-4-6-15(22)7-5-13)25-20-26-17-8-9-24-11-16(17)21(23,27-20)19-10-18(28-29-19)14-2-3-14/h4-7,10,12,14,24H,2-3,8-9,11,23H2,1H3,(H,28,29)(H2,25,26,27)/t12-,21?/m0/s1
InChIKeyPTQOBBHBMQASSO-SXWUCCAISA-N
XLogP2.10
TPSA103.15 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine (CID 151516903) is 4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine is C[C@H](/N=C1\NC2=C(CNCC2)C(N)(c2cc(C3CC3)[nH]n2)N1)c1ccc(F)cc1.
What is the InChIKey of 4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is PTQOBBHBMQASSO-SXWUCCAISA-N. The full InChI is InChI=1S/C21H26FN7/c1-12(13-4-6-15(22)7-5-13)25-20-26-17-8-9-24-11-16(17)21(23,27-20)19-10-18(28-29-19)14-2-3-14/h4-7,10,12,14,24H,2-3,8-9,11,23H2,1H3,(H,28,29)(H2,25,26,27)/t12-,21?/m0/s1.
What are the key properties of 4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine?
4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 395.49 g/mol, XLogP of 2.10, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 151516903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).