5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine

C26H31FN6O — CID 71136858

IUPAC5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4cnc(N)nc4)cc3F)CC2)nc1
InChIInChI=1S/C26H31FN6O/c1-2-17-11-31-26(32-12-17)33-7-5-18(6-8-33)23-9-21(23)16-34-15-20-4-3-19(10-24(20)27)22-13-29-25(28)30-14-22/h3-4,10-14,18,21,23H,2,5-9,15-16H2,1H3,(H2,28,29,30)/t21-,23+/m0/s1
InChIKeyYXIDQMKDWUUWTN-JTHBVZDNSA-N
MW462.57 g/mol
LogP4.29
Rot. Bonds8

About 5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine

5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine (PubChem CID 71136858) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is 5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine
PubChem CID71136858
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4cnc(N)nc4)cc3F)CC2)nc1
InChIInChI=1S/C26H31FN6O/c1-2-17-11-31-26(32-12-17)33-7-5-18(6-8-33)23-9-21(23)16-34-15-20-4-3-19(10-24(20)27)22-13-29-25(28)30-14-22/h3-4,10-14,18,21,23H,2,5-9,15-16H2,1H3,(H2,28,29,30)/t21-,23+/m0/s1
InChIKeyYXIDQMKDWUUWTN-JTHBVZDNSA-N
XLogP4.29
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine (CID 71136858) is 5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine is CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4cnc(N)nc4)cc3F)CC2)nc1.
What is the InChIKey of 5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine?
The InChIKey is YXIDQMKDWUUWTN-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-2-17-11-31-26(32-12-17)33-7-5-18(6-8-33)23-9-21(23)16-34-15-20-4-3-19(10-24(20)27)22-13-29-25(28)30-14-22/h3-4,10-14,18,21,23H,2,5-9,15-16H2,1H3,(H2,28,29,30)/t21-,23+/m0/s1.
What are the key properties of 5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine?
5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine has a molecular weight of 462.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 71136858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).