5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine

C20H26ClN7O — CID 165385692

IUPAC5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine
SMILES[C-]#[N+]C1CC(n2ncc(Nc3ncc(Cl)c(OCC4CCN(C)CC4)n3)c2C)C1
InChIInChI=1S/C20H26ClN7O/c1-13-18(11-24-28(13)16-8-15(9-16)22-2)25-20-23-10-17(21)19(26-20)29-12-14-4-6-27(3)7-5-14/h10-11,14-16H,4-9,12H2,1,3H3,(H,23,25,26)
InChIKeyDFMIHWQQFYYQAR-UHFFFAOYSA-N
MW415.93 g/mol
LogP3.72
Rot. Bonds6

About 5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine

5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine (PubChem CID 165385692) has the molecular formula C20H26ClN7O and a molecular weight of 415.93 g/mol. Its IUPAC name is 5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine
PubChem CID165385692
Molecular FormulaC20H26ClN7O
Molecular Weight415.93 g/mol
Exact Mass415.19
IUPAC Name5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine
SMILES[C-]#[N+]C1CC(n2ncc(Nc3ncc(Cl)c(OCC4CCN(C)CC4)n3)c2C)C1
InChIInChI=1S/C20H26ClN7O/c1-13-18(11-24-28(13)16-8-15(9-16)22-2)25-20-23-10-17(21)19(26-20)29-12-14-4-6-27(3)7-5-14/h10-11,14-16H,4-9,12H2,1,3H3,(H,23,25,26)
InChIKeyDFMIHWQQFYYQAR-UHFFFAOYSA-N
XLogP3.72
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
CID 165385565
5-chloro-4-methoxy-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 69281706
5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]-N-[1-(3-isocyanocyclobutyl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
CID 165385734
3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
CID 165385615
5-chloro-4-(cyclopentylmethoxy)-N-ethylpyrimidin-2-amine
CID 80877801
2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 165385697
4-ethoxy-2-[[5-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118288974
4-[[2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
CID 165385742
4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 161100873
N-(3-chloro-1-methylpyrazol-4-yl)-4-(cyclohexylmethoxy)-5-fluoropyrimidin-2-amine
CID 175805376
4-[[5-chloro-2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
CID 165385630
N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]quinazolin-2-amine
CID 166296665

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine (CID 165385692) is 5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine is [C-]#[N+]C1CC(n2ncc(Nc3ncc(Cl)c(OCC4CCN(C)CC4)n3)c2C)C1.
What is the InChIKey of 5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine?
The InChIKey is DFMIHWQQFYYQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O/c1-13-18(11-24-28(13)16-8-15(9-16)22-2)25-20-23-10-17(21)19(26-20)29-12-14-4-6-27(3)7-5-14/h10-11,14-16H,4-9,12H2,1,3H3,(H,23,25,26).
What are the key properties of 5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine?
5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine has a molecular weight of 415.93 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(3-isocyanocyclobutyl)-5-methylpyrazol-4-yl]-4-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine is sourced from PubChem (CID 165385692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).