[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone

C19H28FN5O — CID 172591524

IUPAC[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone
SMILESNC1CCC(Nc2ncc(F)c(C3CCCN(C(=O)C4CC4)C3)n2)CC1
InChIInChI=1S/C19H28FN5O/c20-16-10-22-19(23-15-7-5-14(21)6-8-15)24-17(16)13-2-1-9-25(11-13)18(26)12-3-4-12/h10,12-15H,1-9,11,21H2,(H,22,23,24)
InChIKeyGOWSSBROHPXXRG-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.41
Rot. Bonds4

About [3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone

[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 172591524) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is [3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone
PubChem CID172591524
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone
SMILESNC1CCC(Nc2ncc(F)c(C3CCCN(C(=O)C4CC4)C3)n2)CC1
InChIInChI=1S/C19H28FN5O/c20-16-10-22-19(23-15-7-5-14(21)6-8-15)24-17(16)13-2-1-9-25(11-13)18(26)12-3-4-12/h10,12-15H,1-9,11,21H2,(H,22,23,24)
InChIKeyGOWSSBROHPXXRG-UHFFFAOYSA-N
XLogP2.41
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone (CID 172591524) is [3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone is NC1CCC(Nc2ncc(F)c(C3CCCN(C(=O)C4CC4)C3)n2)CC1.
What is the InChIKey of [3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is GOWSSBROHPXXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O/c20-16-10-22-19(23-15-7-5-14(21)6-8-15)24-17(16)13-2-1-9-25(11-13)18(26)12-3-4-12/h10,12-15H,1-9,11,21H2,(H,22,23,24).
What are the key properties of [3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone?
[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 361.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 172591524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).