2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol

C20H23ClFN7O — CID 54270335

IUPAC2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol
SMILESOCCNCC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H23ClFN7O/c21-15-9-14(1-2-16(15)22)27-19-18-17(25-12-26-19)11-24-20(28-18)29-6-3-13(4-7-29)10-23-5-8-30/h1-2,9,11-13,23,30H,3-8,10H2,(H,25,26,27)
InChIKeyRJRBYMMBKKQETK-UHFFFAOYSA-N
MW431.90 g/mol
LogP2.75
Rot. Bonds7

About 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol

2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol (PubChem CID 54270335) has the molecular formula C20H23ClFN7O and a molecular weight of 431.90 g/mol. Its IUPAC name is 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol
PubChem CID54270335
Molecular FormulaC20H23ClFN7O
Molecular Weight431.90 g/mol
Exact Mass431.16
IUPAC Name2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol
SMILESOCCNCC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H23ClFN7O/c21-15-9-14(1-2-16(15)22)27-19-18-17(25-12-26-19)11-24-20(28-18)29-6-3-13(4-7-29)10-23-5-8-30/h1-2,9,11-13,23,30H,3-8,10H2,(H,25,26,27)
InChIKeyRJRBYMMBKKQETK-UHFFFAOYSA-N
XLogP2.75
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol?
The IUPAC name of 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol (CID 54270335) is 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol?
The canonical SMILES for 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol is OCCNCC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol?
The InChIKey is RJRBYMMBKKQETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7O/c21-15-9-14(1-2-16(15)22)27-19-18-17(25-12-26-19)11-24-20(28-18)29-6-3-13(4-7-29)10-23-5-8-30/h1-2,9,11-13,23,30H,3-8,10H2,(H,25,26,27).
What are the key properties of 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol?
2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol has a molecular weight of 431.90 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]ethanol is sourced from PubChem (CID 54270335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).