N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C21H27ClN6O — CID 122181365

IUPACN-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(NC2CCC(N(C)C)CC2)ncc1Cl
InChIInChI=1S/C21H27ClN6O/c1-4-19(29)25-17-7-5-6-8-18(17)26-20-16(22)13-23-21(27-20)24-14-9-11-15(12-10-14)28(2)3/h4-8,13-15H,1,9-12H2,2-3H3,(H,25,29)(H2,23,24,26,27)
InChIKeyHCOPILQSMBILTC-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.28
Rot. Bonds7

About N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 122181365) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID122181365
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC NameN-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(NC2CCC(N(C)C)CC2)ncc1Cl
InChIInChI=1S/C21H27ClN6O/c1-4-19(29)25-17-7-5-6-8-18(17)26-20-16(22)13-23-21(27-20)24-14-9-11-15(12-10-14)28(2)3/h4-8,13-15H,1,9-12H2,2-3H3,(H,25,29)(H2,23,24,26,27)
InChIKeyHCOPILQSMBILTC-UHFFFAOYSA-N
XLogP4.28
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 122181365) is N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(NC2CCC(N(C)C)CC2)ncc1Cl.
What is the InChIKey of N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HCOPILQSMBILTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-4-19(29)25-17-7-5-6-8-18(17)26-20-16(22)13-23-21(27-20)24-14-9-11-15(12-10-14)28(2)3/h4-8,13-15H,1,9-12H2,2-3H3,(H,25,29)(H2,23,24,26,27).
What are the key properties of N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 414.94 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122181365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).