5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C17H16ClF2N5 — CID 145444250

IUPAC5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESFc1cc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c2cc1F
InChIInChI=1S/C17H16ClF2N5/c18-12-8-23-17(24-9-2-1-3-21-6-9)25-16(12)11-7-22-15-5-14(20)13(19)4-10(11)15/h4-5,7-9,21-22H,1-3,6H2,(H,23,24,25)/t9-/m0/s1
InChIKeyWMWJOZFPAJCSFJ-VIFPVBQESA-N
MW363.80 g/mol
LogP3.72
Rot. Bonds3

About 5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 145444250) has the molecular formula C17H16ClF2N5 and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID145444250
Molecular FormulaC17H16ClF2N5
Molecular Weight363.80 g/mol
Exact Mass363.11
IUPAC Name5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESFc1cc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c2cc1F
InChIInChI=1S/C17H16ClF2N5/c18-12-8-23-17(24-9-2-1-3-21-6-9)25-16(12)11-7-22-15-5-14(20)13(19)4-10(11)15/h4-5,7-9,21-22H,1-3,6H2,(H,23,24,25)/t9-/m0/s1
InChIKeyWMWJOZFPAJCSFJ-VIFPVBQESA-N
XLogP3.72
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 145444250) is 5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Fc1cc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c2cc1F.
What is the InChIKey of 5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is WMWJOZFPAJCSFJ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16ClF2N5/c18-12-8-23-17(24-9-2-1-3-21-6-9)25-16(12)11-7-22-15-5-14(20)13(19)4-10(11)15/h4-5,7-9,21-22H,1-3,6H2,(H,23,24,25)/t9-/m0/s1.
What are the key properties of 5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 363.80 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 145444250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).