N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine

C20H26ClN5O2S — CID 50939526

IUPACN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine
SMILESCS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIInChI=1S/C20H26ClN5O2S/c1-29(27,28)17-2-3-19(23-13-17)22-7-4-15-10-18(15)14-5-8-26(9-6-14)20-24-11-16(21)12-25-20/h2-3,11-15,18H,4-10H2,1H3,(H,22,23)/t15-,18-/m1/s1
InChIKeyUJHDGSTXRGRLHP-CRAIPNDOSA-N
MW435.98 g/mol
LogP3.28
Rot. Bonds7

About N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine

N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine (PubChem CID 50939526) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine.

Molecular Properties

Compound NameN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine
PubChem CID50939526
Molecular FormulaC20H26ClN5O2S
Molecular Weight435.98 g/mol
Exact Mass435.15
IUPAC NameN-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine
SMILESCS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIInChI=1S/C20H26ClN5O2S/c1-29(27,28)17-2-3-19(23-13-17)22-7-4-15-10-18(15)14-5-8-26(9-6-14)20-24-11-16(21)12-25-20/h2-3,11-15,18H,4-10H2,1H3,(H,22,23)/t15-,18-/m1/s1
InChIKeyUJHDGSTXRGRLHP-CRAIPNDOSA-N
XLogP3.28
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
5-[2-Amino-5-(4-methylsulfonylphenyl)-3-pyridyl]pyrimidin-2-amine
CID 53311397
1-(5-Chloropyrimidin-2-yl)-1''-(4-(methylsulfonyl)phenyl)-4,4''-bipiperidine
CID 54580747
5-chloro-4-N-(2-cyclopropylsulfonylphenyl)-2-N-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
CID 90655792
2-N-methyl-4-N-[(4-methylsulfonylphenyl)methyl]-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 118716416
5-chloro-6-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-2-pyridin-2-ylpyrimidin-4-amine
CID 44591369
6-(5-methyl-2-pyridinyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 25033013
5-Chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridin-2-ylpyrimidine
CID 69046662
N-[[1-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-methylsulfonylethanamine
CID 89736171
1-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]-N-(2-methylsulfonylethyl)piperidin-4-amine
CID 89736423
N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine
CID 169260380
5-chloro-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-pyridin-2-ylpyrimidin-4-amine
CID 44591368

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine?
The IUPAC name of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine (CID 50939526) is N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine.
What is the SMILES notation for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine?
The canonical SMILES for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine is CS(=O)(=O)c1ccc(NCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1.
What is the InChIKey of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine?
The InChIKey is UJHDGSTXRGRLHP-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-29(27,28)17-2-3-19(23-13-17)22-7-4-15-10-18(15)14-5-8-26(9-6-14)20-24-11-16(21)12-25-20/h2-3,11-15,18H,4-10H2,1H3,(H,22,23)/t15-,18-/m1/s1.
What are the key properties of N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine?
N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine has a molecular weight of 435.98 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine is sourced from PubChem (CID 50939526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).