(3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide

C20H27ClN6O2S — CID 58117118

IUPAC(3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC[C@@H]1N1CCC1
InChIInChI=1S/C20H27ClN6O2S/c21-20-23-15-10-13(30-17(15)19(24-20)27-6-8-29-9-7-27)11-25-5-2-16(26-3-1-4-26)14(12-25)18(22)28/h10,14,16H,1-9,11-12H2,(H2,22,28)/t14-,16+/m1/s1
InChIKeyXSALBTVYXHFWJR-ZBFHGGJFSA-N
MW451.00 g/mol
LogP1.56
Rot. Bonds5

About (3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide

(3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide (PubChem CID 58117118) has the molecular formula C20H27ClN6O2S and a molecular weight of 451.00 g/mol. Its IUPAC name is (3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide
PubChem CID58117118
Molecular FormulaC20H27ClN6O2S
Molecular Weight451.00 g/mol
Exact Mass450.16
IUPAC Name(3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC[C@@H]1N1CCC1
InChIInChI=1S/C20H27ClN6O2S/c21-20-23-15-10-13(30-17(15)19(24-20)27-6-8-29-9-7-27)11-25-5-2-16(26-3-1-4-26)14(12-25)18(22)28/h10,14,16H,1-9,11-12H2,(H2,22,28)/t14-,16+/m1/s1
InChIKeyXSALBTVYXHFWJR-ZBFHGGJFSA-N
XLogP1.56
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[2-chloro-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 86623510
(3S)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-N-methylpiperidine-3-carboxamide
CID 57494049
(3R)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-N-methylpiperidine-3-carboxamide
CID 57494048
(4aR)-6-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-1-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
CID 163766791
4-[2-chloro-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 57494038
4-[2-chloro-6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 57494043
tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate
CID 57494058
4-[2-chloro-6-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 66553795
1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine
CID 57493974
2-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-methylpropan-1-ol
CID 57493976
4-[2-chloro-6-[[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 86623549
1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-4-phenylpiperidin-4-ol
CID 86623539

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide (CID 58117118) is (3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide is NC(=O)[C@@H]1CN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC[C@@H]1N1CCC1.
What is the InChIKey of (3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide?
The InChIKey is XSALBTVYXHFWJR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H27ClN6O2S/c21-20-23-15-10-13(30-17(15)19(24-20)27-6-8-29-9-7-27)11-25-5-2-16(26-3-1-4-26)14(12-25)18(22)28/h10,14,16H,1-9,11-12H2,(H2,22,28)/t14-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide?
(3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide has a molecular weight of 451.00 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(azetidin-1-yl)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 58117118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).