[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol

C18H18ClFN6O — CID 19709070

IUPAC[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1
InChIInChI=1S/C18H18ClFN6O/c19-13-6-12(3-4-14(13)20)24-17-16-15(22-10-23-17)7-21-18(25-16)26-5-1-2-11(8-26)9-27/h3-4,6-7,10-11,27H,1-2,5,8-9H2,(H,22,23,24)
InChIKeyIPPHOOMDWCQJPI-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.16
Rot. Bonds4

About [1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol

[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol (PubChem CID 19709070) has the molecular formula C18H18ClFN6O and a molecular weight of 388.83 g/mol. Its IUPAC name is [1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol
PubChem CID19709070
Molecular FormulaC18H18ClFN6O
Molecular Weight388.83 g/mol
Exact Mass388.12
IUPAC Name[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1
InChIInChI=1S/C18H18ClFN6O/c19-13-6-12(3-4-14(13)20)24-17-16-15(22-10-23-17)7-21-18(25-16)26-5-1-2-11(8-26)9-27/h3-4,6-7,10-11,27H,1-2,5,8-9H2,(H,22,23,24)
InChIKeyIPPHOOMDWCQJPI-UHFFFAOYSA-N
XLogP3.16
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol (CID 19709070) is [1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol is OCC1CCCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1.
What is the InChIKey of [1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol?
The InChIKey is IPPHOOMDWCQJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O/c19-13-6-12(3-4-14(13)20)24-17-16-15(22-10-23-17)7-21-18(25-16)26-5-1-2-11(8-26)9-27/h3-4,6-7,10-11,27H,1-2,5,8-9H2,(H,22,23,24).
What are the key properties of [1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol?
[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol has a molecular weight of 388.83 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 19709070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).