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

C21H25ClN6O — CID 162673472

IUPAC5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESClc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(N3CCOCC3)cc12
InChIInChI=1S/C21H25ClN6O/c22-18-13-25-21(26-14-2-1-5-23-11-14)27-20(18)17-12-24-19-4-3-15(10-16(17)19)28-6-8-29-9-7-28/h3-4,10,12-14,23-24H,1-2,5-9,11H2,(H,25,26,27)/t14-/m0/s1
InChIKeyXSFFEAHSQLSUPI-AWEZNQCLSA-N
MW412.93 g/mol
LogP3.28
Rot. Bonds4

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

5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 162673472) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID162673472
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESClc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(N3CCOCC3)cc12
InChIInChI=1S/C21H25ClN6O/c22-18-13-25-21(26-14-2-1-5-23-11-14)27-20(18)17-12-24-19-4-3-15(10-16(17)19)28-6-8-29-9-7-28/h3-4,10,12-14,23-24H,1-2,5-9,11H2,(H,25,26,27)/t14-/m0/s1
InChIKeyXSFFEAHSQLSUPI-AWEZNQCLSA-N
XLogP3.28
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 162673472) is 5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(N3CCOCC3)cc12.
What is the InChIKey of 5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is XSFFEAHSQLSUPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25ClN6O/c22-18-13-25-21(26-14-2-1-5-23-11-14)27-20(18)17-12-24-19-4-3-15(10-16(17)19)28-6-8-29-9-7-28/h3-4,10,12-14,23-24H,1-2,5-9,11H2,(H,25,26,27)/t14-/m0/s1.
What are the key properties of 5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 412.93 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 162673472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).