N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide

C28H38ClN7O3 — CID 143382780

IUPACN-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide
SMILESCCC(NC(=O)NC(C)=O)(c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C28H38ClN7O3/c1-3-28(34-27(39)33-19(2)37,22-4-6-24(29)7-5-22)23-10-14-36(15-11-23)25(38)21-8-12-35(13-9-21)18-20-16-31-26(30)32-17-20/h4-7,16-17,21,23H,3,8-15,18H2,1-2H3,(H2,30,31,32)(H2,33,34,37,39)
InChIKeyBTLXJICJUQWOKS-UHFFFAOYSA-N
MW556.11 g/mol
LogP3.31
Rot. Bonds7

About N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide

N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide (PubChem CID 143382780) has the molecular formula C28H38ClN7O3 and a molecular weight of 556.11 g/mol. Its IUPAC name is N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide.

Molecular Properties

Compound NameN-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide
PubChem CID143382780
Molecular FormulaC28H38ClN7O3
Molecular Weight556.11 g/mol
Exact Mass555.27
IUPAC NameN-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide
SMILESCCC(NC(=O)NC(C)=O)(c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C28H38ClN7O3/c1-3-28(34-27(39)33-19(2)37,22-4-6-24(29)7-5-22)23-10-14-36(15-11-23)25(38)21-8-12-35(13-9-21)18-20-16-31-26(30)32-17-20/h4-7,16-17,21,23H,3,8-15,18H2,1-2H3,(H2,30,31,32)(H2,33,34,37,39)
InChIKeyBTLXJICJUQWOKS-UHFFFAOYSA-N
XLogP3.31
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.11
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050139
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 4535496
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone
CID 21306782
tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane
CID 145470615
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone
CID 58793940
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050175
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone
CID 89080320
[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 70780530
N-[2-[[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-5-chlorophenyl]methanesulfonamide
CID 20754623
ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 25249218
[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 89125704
4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 45018644

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide?
The IUPAC name of N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide (CID 143382780) is N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide.
What is the SMILES notation for N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide?
The canonical SMILES for N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide is CCC(NC(=O)NC(C)=O)(c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1.
What is the InChIKey of N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide?
The InChIKey is BTLXJICJUQWOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O3/c1-3-28(34-27(39)33-19(2)37,22-4-6-24(29)7-5-22)23-10-14-36(15-11-23)25(38)21-8-12-35(13-9-21)18-20-16-31-26(30)32-17-20/h4-7,16-17,21,23H,3,8-15,18H2,1-2H3,(H2,30,31,32)(H2,33,34,37,39).
What are the key properties of N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide?
N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide has a molecular weight of 556.11 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[1-[(2-aminopyrimidin-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1-(4-chlorophenyl)propyl]carbamoyl]acetamide is sourced from PubChem (CID 143382780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).