2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde

C27H21N5OS — CID 146585823

IUPAC2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde
SMILESO=Cc1c(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(-c3ccccc3)n2)ccc2ccccc12
InChIInChI=1S/C27H21N5OS/c33-16-21-20-9-5-4-6-17(20)12-13-24(21)34-27-28-22(18-7-2-1-3-8-18)14-25(30-27)29-26-15-23(31-32-26)19-10-11-19/h1-9,12-16,19H,10-11H2,(H2,28,29,30,31,32)
InChIKeyFWTHBZRKKJTFQC-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.60
Rot. Bonds7

About 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde

2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde (PubChem CID 146585823) has the molecular formula C27H21N5OS and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde
PubChem CID146585823
Molecular FormulaC27H21N5OS
Molecular Weight463.57 g/mol
Exact Mass463.15
IUPAC Name2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde
SMILESO=Cc1c(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(-c3ccccc3)n2)ccc2ccccc12
InChIInChI=1S/C27H21N5OS/c33-16-21-20-9-5-4-6-17(20)12-13-24(21)34-27-28-22(18-7-2-1-3-8-18)14-25(30-27)29-26-15-23(31-32-26)19-10-11-19/h1-9,12-16,19H,10-11H2,(H2,28,29,30,31,32)
InChIKeyFWTHBZRKKJTFQC-UHFFFAOYSA-N
XLogP6.60
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]thiophen-3-yl]propanamide
CID 150218413
2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 10271923
2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-ethylpyrimidin-4-amine
CID 86047710
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(2-methoxypropan-2-yl)pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 23545851
N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
CID 138644146
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(3-ethylphenyl)pyrimidin-4-amine
CID 90243458
6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
CID 134816680
5-(1-chloroethenyl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-phenylpyrimidin-4-amine
CID 50943216
5-cyclopropyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 847664
N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(2-methylphenyl)-6-pyridin-4-ylpyrimidin-2-amine
CID 66804986
2-N-(cyclopropylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 70693804
(E)-3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]prop-2-ene-1-sulfonamide
CID 58169227

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde?
The IUPAC name of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde (CID 146585823) is 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde?
The canonical SMILES for 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde is O=Cc1c(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(-c3ccccc3)n2)ccc2ccccc12.
What is the InChIKey of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde?
The InChIKey is FWTHBZRKKJTFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5OS/c33-16-21-20-9-5-4-6-17(20)12-13-24(21)34-27-28-22(18-7-2-1-3-8-18)14-25(30-27)29-26-15-23(31-32-26)19-10-11-19/h1-9,12-16,19H,10-11H2,(H2,28,29,30,31,32).
What are the key properties of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde?
2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde has a molecular weight of 463.57 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 146585823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).