4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine

C26H28ClN5O2S — CID 150510793

IUPAC4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine
SMILESCC(C)N1CCC[C@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C26H28ClN5O2S/c1-18(2)31-14-8-9-19(16-31)29-26-28-15-23(27)25(30-26)22-17-32(24-13-7-6-12-21(22)24)35(33,34)20-10-4-3-5-11-20/h3-7,10-13,15,17-19H,8-9,14,16H2,1-2H3,(H,28,29,30)/t19-/m0/s1
InChIKeyHZUDBKOBUDKJIX-IBGZPJMESA-N
MW510.06 g/mol
LogP5.27
Rot. Bonds6

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 150510793) has the molecular formula C26H28ClN5O2S and a molecular weight of 510.06 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine
PubChem CID150510793
Molecular FormulaC26H28ClN5O2S
Molecular Weight510.06 g/mol
Exact Mass509.17
IUPAC Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine
SMILESCC(C)N1CCC[C@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C26H28ClN5O2S/c1-18(2)31-14-8-9-19(16-31)29-26-28-15-23(27)25(30-26)22-17-32(24-13-7-6-12-21(22)24)35(33,34)20-10-4-3-5-11-20/h3-7,10-13,15,17-19H,8-9,14,16H2,1-2H3,(H,28,29,30)/t19-/m0/s1
InChIKeyHZUDBKOBUDKJIX-IBGZPJMESA-N
XLogP5.27
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine (CID 150510793) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine is CC(C)N1CCC[C@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is HZUDBKOBUDKJIX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28ClN5O2S/c1-18(2)31-14-8-9-19(16-31)29-26-28-15-23(27)25(30-26)22-17-32(24-13-7-6-12-21(22)24)35(33,34)20-10-4-3-5-11-20/h3-7,10-13,15,17-19H,8-9,14,16H2,1-2H3,(H,28,29,30)/t19-/m0/s1.
What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine?
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 510.06 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 150510793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).