cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide

C18H22ClN5O — CID 163631508

IUPACcis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCN(C)C(=O)[C@H]1CC(Nc2ncc3cc(/C=C\Cl)ccc3n2)[C@@H](N)C1
InChIInChI=1S/C18H22ClN5O/c1-24(2)17(25)12-8-14(20)16(9-12)23-18-21-10-13-7-11(5-6-19)3-4-15(13)22-18/h3-7,10,12,14,16H,8-9,20H2,1-2H3,(H,21,22,23)/b6-5-/t12-,14+,16?/m1/s1
InChIKeyHWMGYSKNZRTKQB-WPZGRBMYSA-N
MW359.86 g/mol
LogP2.45
Rot. Bonds4

About cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide

cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 163631508) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID163631508
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Namecis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCN(C)C(=O)[C@H]1CC(Nc2ncc3cc(/C=C\Cl)ccc3n2)[C@@H](N)C1
InChIInChI=1S/C18H22ClN5O/c1-24(2)17(25)12-8-14(20)16(9-12)23-18-21-10-13-7-11(5-6-19)3-4-15(13)22-18/h3-7,10,12,14,16H,8-9,20H2,1-2H3,(H,21,22,23)/b6-5-/t12-,14+,16?/m1/s1
InChIKeyHWMGYSKNZRTKQB-WPZGRBMYSA-N
XLogP2.45
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide (CID 163631508) is cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide is CN(C)C(=O)[C@H]1CC(Nc2ncc3cc(/C=C\Cl)ccc3n2)[C@@H](N)C1.
What is the InChIKey of cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is HWMGYSKNZRTKQB-WPZGRBMYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-24(2)17(25)12-8-14(20)16(9-12)23-18-21-10-13-7-11(5-6-19)3-4-15(13)22-18/h3-7,10,12,14,16H,8-9,20H2,1-2H3,(H,21,22,23)/b6-5-/t12-,14+,16?/m1/s1.
What are the key properties of cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 359.86 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-amino-4-[[6-[(Z)-2-chloroethenyl]quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 163631508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).