N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C22H26ClN7O2 — CID 118475637

IUPACN-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC(C)C)c3)ncc2Cl)c1
InChIInChI=1S/C22H26ClN7O2/c1-4-20(31)27-17-7-5-6-16(10-17)11-24-21-19(23)13-25-22(29-21)28-18-12-26-30(14-18)8-9-32-15(2)3/h4-7,10,12-15H,1,8-9,11H2,2-3H3,(H,27,31)(H2,24,25,28,29)
InChIKeyXJNNYIYLIOIBTD-UHFFFAOYSA-N
MW455.95 g/mol
LogP4.23
Rot. Bonds11

About N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475637) has the molecular formula C22H26ClN7O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475637
Molecular FormulaC22H26ClN7O2
Molecular Weight455.95 g/mol
Exact Mass455.18
IUPAC NameN-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC(C)C)c3)ncc2Cl)c1
InChIInChI=1S/C22H26ClN7O2/c1-4-20(31)27-17-7-5-6-16(10-17)11-24-21-19(23)13-25-22(29-21)28-18-12-26-30(14-18)8-9-32-15(2)3/h4-7,10,12-15H,1,8-9,11H2,2-3H3,(H,27,31)(H2,24,25,28,29)
InChIKeyXJNNYIYLIOIBTD-UHFFFAOYSA-N
XLogP4.23
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(morpholin-4-yl)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25074313
N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide
CID 118475617
N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475618
N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475621
N-[3-[[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475623
N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475625
N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475626
N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475635
N-[3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475644
N-[3-[[[5-chloro-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475647
N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475652
N-[3-[[[5-chloro-2-[[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475653

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475637) is N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC(C)C)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is XJNNYIYLIOIBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-4-20(31)27-17-7-5-6-16(10-17)11-24-21-19(23)13-25-22(29-21)28-18-12-26-30(14-18)8-9-32-15(2)3/h4-7,10,12-15H,1,8-9,11H2,2-3H3,(H,27,31)(H2,24,25,28,29).
What are the key properties of N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 455.95 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).