2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde

C25H31F2N9O2 — CID 166713330

IUPAC2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde
SMILESCN(C)CCn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(N3CC4(CCN(C=O)CC4)C3)n2)cn1
InChIInChI=1S/C25H31F2N9O2/c1-33(2)9-10-36-14-18(13-29-36)23-31-21(30-20-11-19(3-6-28-20)38-24(26)27)12-22(32-23)35-15-25(16-35)4-7-34(17-37)8-5-25/h3,6,11-14,17,24H,4-5,7-10,15-16H2,1-2H3,(H,28,30,31,32)
InChIKeySKPGSMJJOORHGA-UHFFFAOYSA-N
MW527.58 g/mol
LogP2.70
Rot. Bonds10

About 2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde

2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde (PubChem CID 166713330) has the molecular formula C25H31F2N9O2 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde.

Molecular Properties

Compound Name2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde
PubChem CID166713330
Molecular FormulaC25H31F2N9O2
Molecular Weight527.58 g/mol
Exact Mass527.26
IUPAC Name2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde
SMILESCN(C)CCn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(N3CC4(CCN(C=O)CC4)C3)n2)cn1
InChIInChI=1S/C25H31F2N9O2/c1-33(2)9-10-36-14-18(13-29-36)23-31-21(30-20-11-19(3-6-28-20)38-24(26)27)12-22(32-23)35-15-25(16-35)4-7-34(17-37)8-5-25/h3,6,11-14,17,24H,4-5,7-10,15-16H2,1-2H3,(H,28,30,31,32)
InChIKeySKPGSMJJOORHGA-UHFFFAOYSA-N
XLogP2.70
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde?
The IUPAC name of 2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde (CID 166713330) is 2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde.
What is the SMILES notation for 2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde?
The canonical SMILES for 2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde is CN(C)CCn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(N3CC4(CCN(C=O)CC4)C3)n2)cn1.
What is the InChIKey of 2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde?
The InChIKey is SKPGSMJJOORHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N9O2/c1-33(2)9-10-36-14-18(13-29-36)23-31-21(30-20-11-19(3-6-28-20)38-24(26)27)12-22(32-23)35-15-25(16-35)4-7-34(17-37)8-5-25/h3,6,11-14,17,24H,4-5,7-10,15-16H2,1-2H3,(H,28,30,31,32).
What are the key properties of 2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde?
2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde has a molecular weight of 527.58 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbaldehyde is sourced from PubChem (CID 166713330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).