2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide

C19H20Cl2FN7O — CID 90033783

IUPAC2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide
SMILESCC(C)C(C(N)=O)n1cc(Nc2nccc(NCc3c(Cl)ccc(F)c3Cl)n2)cn1
InChIInChI=1S/C19H20Cl2FN7O/c1-10(2)17(18(23)30)29-9-11(7-26-29)27-19-24-6-5-15(28-19)25-8-12-13(20)3-4-14(22)16(12)21/h3-7,9-10,17H,8H2,1-2H3,(H2,23,30)(H2,24,25,27,28)
InChIKeyYDRIYYBHJAQUKI-UHFFFAOYSA-N
MW452.32 g/mol
LogP4.16
Rot. Bonds8

About 2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide

2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide (PubChem CID 90033783) has the molecular formula C19H20Cl2FN7O and a molecular weight of 452.32 g/mol. Its IUPAC name is 2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide
PubChem CID90033783
Molecular FormulaC19H20Cl2FN7O
Molecular Weight452.32 g/mol
Exact Mass451.11
IUPAC Name2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide
SMILESCC(C)C(C(N)=O)n1cc(Nc2nccc(NCc3c(Cl)ccc(F)c3Cl)n2)cn1
InChIInChI=1S/C19H20Cl2FN7O/c1-10(2)17(18(23)30)29-9-11(7-26-29)27-19-24-6-5-15(28-19)25-8-12-13(20)3-4-14(22)16(12)21/h3-7,9-10,17H,8H2,1-2H3,(H2,23,30)(H2,24,25,27,28)
InChIKeyYDRIYYBHJAQUKI-UHFFFAOYSA-N
XLogP4.16
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide
CID 90022992
2-[4-[[4-[(2,6-dichlorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 131970050
2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 90024056
2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 90031109
3,5-difluoro-N,N-dimethyl-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 72706529
(2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 90023020
4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
CID 141388777
5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 72707034
2-N-(3-chloro-4-fluorophenyl)-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889200
N-(1-tert-butylpyrazol-4-yl)-4-chloropyrimidin-2-amine
CID 152506703
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186
2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 165112300

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide?
The IUPAC name of 2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide (CID 90033783) is 2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide.
What is the SMILES notation for 2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide?
The canonical SMILES for 2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide is CC(C)C(C(N)=O)n1cc(Nc2nccc(NCc3c(Cl)ccc(F)c3Cl)n2)cn1.
What is the InChIKey of 2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide?
The InChIKey is YDRIYYBHJAQUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FN7O/c1-10(2)17(18(23)30)29-9-11(7-26-29)27-19-24-6-5-15(28-19)25-8-12-13(20)3-4-14(22)16(12)21/h3-7,9-10,17H,8H2,1-2H3,(H2,23,30)(H2,24,25,27,28).
What are the key properties of 2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide?
2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide has a molecular weight of 452.32 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 90033783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).