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

C19H19ClFN7O2 — CID 15839600

IUPACmethyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
SMILESCOC(=O)NC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H19ClFN7O2/c1-30-19(29)26-11-4-6-28(7-5-11)18-22-9-15-16(27-18)17(24-10-23-15)25-12-2-3-14(21)13(20)8-12/h2-3,8-11H,4-7H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyZQDZBQSEODKVNP-UHFFFAOYSA-N
MW431.86 g/mol
LogP3.28
Rot. Bonds4

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

methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate (PubChem CID 15839600) has the molecular formula C19H19ClFN7O2 and a molecular weight of 431.86 g/mol. Its IUPAC name is methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
PubChem CID15839600
Molecular FormulaC19H19ClFN7O2
Molecular Weight431.86 g/mol
Exact Mass431.13
IUPAC Namemethyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
SMILESCOC(=O)NC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H19ClFN7O2/c1-30-19(29)26-11-4-6-28(7-5-11)18-22-9-15-16(27-18)17(24-10-23-15)25-12-2-3-14(21)13(20)8-12/h2-3,8-11H,4-7H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyZQDZBQSEODKVNP-UHFFFAOYSA-N
XLogP3.28
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate?
The IUPAC name of methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate (CID 15839600) is methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate is COC(=O)NC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate?
The InChIKey is ZQDZBQSEODKVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN7O2/c1-30-19(29)26-11-4-6-28(7-5-11)18-22-9-15-16(27-18)17(24-10-23-15)25-12-2-3-14(21)13(20)8-12/h2-3,8-11H,4-7H2,1H3,(H,26,29)(H,23,24,25).
What are the key properties of methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate?
methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate has a molecular weight of 431.86 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 15839600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).