4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide

C22H31ClN6O3 — CID 14855009

IUPAC4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCNc2ncccn2)C[C@H]1OC
InChIInChI=1S/C22H31ClN6O3/c1-31-19-13-17(24)16(23)12-15(19)21(30)28-18-6-11-29(14-20(18)32-2)10-4-3-7-25-22-26-8-5-9-27-22/h5,8-9,12-13,18,20H,3-4,6-7,10-11,14,24H2,1-2H3,(H,28,30)(H,25,26,27)/t18-,20+/m0/s1
InChIKeyAYNPKZXATVXRQK-AZUAARDMSA-N
MW462.98 g/mol
LogP2.43
Rot. Bonds10

About 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide (PubChem CID 14855009) has the molecular formula C22H31ClN6O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide
PubChem CID14855009
Molecular FormulaC22H31ClN6O3
Molecular Weight462.98 g/mol
Exact Mass462.21
IUPAC Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCNc2ncccn2)C[C@H]1OC
InChIInChI=1S/C22H31ClN6O3/c1-31-19-13-17(24)16(23)12-15(19)21(30)28-18-6-11-29(14-20(18)32-2)10-4-3-7-25-22-26-8-5-9-27-22/h5,8-9,12-13,18,20H,3-4,6-7,10-11,14,24H2,1-2H3,(H,28,30)(H,25,26,27)/t18-,20+/m0/s1
InChIKeyAYNPKZXATVXRQK-AZUAARDMSA-N
XLogP2.43
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate
CID 88606688
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(4-pyridin-3-yloxybutyl)piperidin-4-yl]benzamide
CID 14855018
4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 19888435
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365
4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 6604902
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858
4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 15096946

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide (CID 14855009) is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCCNc2ncccn2)C[C@H]1OC.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide?
The InChIKey is AYNPKZXATVXRQK-AZUAARDMSA-N. The full InChI is InChI=1S/C22H31ClN6O3/c1-31-19-13-17(24)16(23)12-15(19)21(30)28-18-6-11-29(14-20(18)32-2)10-4-3-7-25-22-26-8-5-9-27-22/h5,8-9,12-13,18,20H,3-4,6-7,10-11,14,24H2,1-2H3,(H,28,30)(H,25,26,27)/t18-,20+/m0/s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide?
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide has a molecular weight of 462.98 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 14855009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).