5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine

C20H24ClN5O — CID 162663767

IUPAC5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine
SMILESCOCCN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C20H24ClN5O/c1-27-10-9-26-8-4-5-14(13-26)24-20-23-12-17(21)19(25-20)16-11-22-18-7-3-2-6-15(16)18/h2-3,6-7,11-12,14,22H,4-5,8-10,13H2,1H3,(H,23,24,25)/t14-/m0/s1
InChIKeyWNTWPMDPWXFJJJ-AWEZNQCLSA-N
MW385.90 g/mol
LogP3.80
Rot. Bonds6

About 5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine

5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine (PubChem CID 162663767) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is 5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine
PubChem CID162663767
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine
SMILESCOCCN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C20H24ClN5O/c1-27-10-9-26-8-4-5-14(13-26)24-20-23-12-17(21)19(25-20)16-11-22-18-7-3-2-6-15(16)18/h2-3,6-7,11-12,14,22H,4-5,8-10,13H2,1H3,(H,23,24,25)/t14-/m0/s1
InChIKeyWNTWPMDPWXFJJJ-AWEZNQCLSA-N
XLogP3.80
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine (CID 162663767) is 5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine is COCCN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of 5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is WNTWPMDPWXFJJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24ClN5O/c1-27-10-9-26-8-4-5-14(13-26)24-20-23-12-17(21)19(25-20)16-11-22-18-7-3-2-6-15(16)18/h2-3,6-7,11-12,14,22H,4-5,8-10,13H2,1H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine?
5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 385.90 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 162663767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).