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

C22H26ClN7O2 — CID 118475653

IUPACN-[3-[[[5-chloro-2-[[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C(C)(C)COC)c3)ncc2Cl)c1
InChIInChI=1S/C22H26ClN7O2/c1-5-19(31)27-16-8-6-7-15(9-16)10-24-20-18(23)12-25-21(29-20)28-17-11-26-30(13-17)22(2,3)14-32-4/h5-9,11-13H,1,10,14H2,2-4H3,(H,27,31)(H2,24,25,28,29)
InChIKeyPTZVTRITXCCUOQ-UHFFFAOYSA-N
MW455.95 g/mol
LogP4.19
Rot. Bonds10

About 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

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 (PubChem CID 118475653) has the molecular formula C22H26ClN7O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475653
Molecular FormulaC22H26ClN7O2
Molecular Weight455.95 g/mol
Exact Mass455.18
IUPAC NameN-[3-[[[5-chloro-2-[[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C(C)(C)COC)c3)ncc2Cl)c1
InChIInChI=1S/C22H26ClN7O2/c1-5-19(31)27-16-8-6-7-15(9-16)10-24-20-18(23)12-25-21(29-20)28-17-11-26-30(13-17)22(2,3)14-32-4/h5-9,11-13H,1,10,14H2,2-4H3,(H,27,31)(H2,24,25,28,29)
InChIKeyPTZVTRITXCCUOQ-UHFFFAOYSA-N
XLogP4.19
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C(C)(C)COC)c3)ncc2Cl)c1.
What is the InChIKey of 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?
The InChIKey is PTZVTRITXCCUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-5-19(31)27-16-8-6-7-15(9-16)10-24-20-18(23)12-25-21(29-20)28-17-11-26-30(13-17)22(2,3)14-32-4/h5-9,11-13H,1,10,14H2,2-4H3,(H,27,31)(H2,24,25,28,29).
What are the key properties of 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?
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 has a molecular weight of 455.95 g/mol, XLogP of 4.19, 10 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-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).