5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C18H21FN6 — CID 145444200

IUPAC5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCCc1cnc(N[C@H]2CCCNC2)nc1-c1[nH]nc2c(F)cccc12
InChIInChI=1S/C18H21FN6/c1-2-11-9-21-18(22-12-5-4-8-20-10-12)23-15(11)17-13-6-3-7-14(19)16(13)24-25-17/h3,6-7,9,12,20H,2,4-5,8,10H2,1H3,(H,24,25)(H,21,22,23)/t12-/m0/s1
InChIKeyUKTQALXBQGWLKL-LBPRGKRZSA-N
MW340.41 g/mol
LogP2.89
Rot. Bonds4

About 5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 145444200) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID145444200
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCCc1cnc(N[C@H]2CCCNC2)nc1-c1[nH]nc2c(F)cccc12
InChIInChI=1S/C18H21FN6/c1-2-11-9-21-18(22-12-5-4-8-20-10-12)23-15(11)17-13-6-3-7-14(19)16(13)24-25-17/h3,6-7,9,12,20H,2,4-5,8,10H2,1H3,(H,24,25)(H,21,22,23)/t12-/m0/s1
InChIKeyUKTQALXBQGWLKL-LBPRGKRZSA-N
XLogP2.89
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 145444200) is 5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is CCc1cnc(N[C@H]2CCCNC2)nc1-c1[nH]nc2c(F)cccc12.
What is the InChIKey of 5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is UKTQALXBQGWLKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21FN6/c1-2-11-9-21-18(22-12-5-4-8-20-10-12)23-15(11)17-13-6-3-7-14(19)16(13)24-25-17/h3,6-7,9,12,20H,2,4-5,8,10H2,1H3,(H,24,25)(H,21,22,23)/t12-/m0/s1.
What are the key properties of 5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 340.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(7-fluoro-2H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 145444200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).