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

C22H24ClN7O2 — CID 118475618

IUPACN-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCOCC4)c3)ncc2Cl)c1
InChIInChI=1S/C22H24ClN7O2/c1-2-20(31)27-16-5-3-4-15(10-16)11-24-21-19(23)13-25-22(29-21)28-17-12-26-30(14-17)18-6-8-32-9-7-18/h2-5,10,12-14,18H,1,6-9,11H2,(H,27,31)(H2,24,25,28,29)
InChIKeyWAPWUDGWSZWAAA-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.16
Rot. Bonds8

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

N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475618) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475618
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC NameN-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCOCC4)c3)ncc2Cl)c1
InChIInChI=1S/C22H24ClN7O2/c1-2-20(31)27-16-5-3-4-15(10-16)11-24-21-19(23)13-25-22(29-21)28-17-12-26-30(14-17)18-6-8-32-9-7-18/h2-5,10,12-14,18H,1,6-9,11H2,(H,27,31)(H2,24,25,28,29)
InChIKeyWAPWUDGWSZWAAA-UHFFFAOYSA-N
XLogP4.16
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.16
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

CID 118475617
CID 118475617
CID 118475621
CID 118475621
CID 118475623
CID 118475623
CID 118475625
CID 118475625
CID 118475626
CID 118475626
CID 118475635
CID 118475635
CID 118475637
CID 118475637
CID 118475644
CID 118475644
CID 118475647
CID 118475647
CID 118475652
CID 118475652
CID 118475653
CID 118475653
CID 118475655
CID 118475655

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475618) is N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)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-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCOCC4)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is WAPWUDGWSZWAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-2-20(31)27-16-5-3-4-15(10-16)11-24-21-19(23)13-25-22(29-21)28-17-12-26-30(14-17)18-6-8-32-9-7-18/h2-5,10,12-14,18H,1,6-9,11H2,(H,27,31)(H2,24,25,28,29).
What are the key properties of N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 453.93 g/mol, XLogP of 4.16, 8 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-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).