2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol

C21H18ClFN6O — CID 19709180

IUPAC2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol
SMILESOCC(Cc1ccccc1)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C21H18ClFN6O/c22-16-9-14(6-7-17(16)23)27-20-19-18(25-12-26-20)10-24-21(29-19)28-15(11-30)8-13-4-2-1-3-5-13/h1-7,9-10,12,15,30H,8,11H2,(H,24,28,29)(H,25,26,27)
InChIKeyIPPVIVTWRHAKAZ-UHFFFAOYSA-N
MW424.87 g/mol
LogP3.97
Rot. Bonds7

About 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol

2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol (PubChem CID 19709180) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol
PubChem CID19709180
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol
SMILESOCC(Cc1ccccc1)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C21H18ClFN6O/c22-16-9-14(6-7-17(16)23)27-20-19-18(25-12-26-20)10-24-21(29-19)28-15(11-30)8-13-4-2-1-3-5-13/h1-7,9-10,12,15,30H,8,11H2,(H,24,28,29)(H,25,26,27)
InChIKeyIPPVIVTWRHAKAZ-UHFFFAOYSA-N
XLogP3.97
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol?
The IUPAC name of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol (CID 19709180) is 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol is OCC(Cc1ccccc1)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol?
The InChIKey is IPPVIVTWRHAKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c22-16-9-14(6-7-17(16)23)27-20-19-18(25-12-26-20)10-24-21(29-19)28-15(11-30)8-13-4-2-1-3-5-13/h1-7,9-10,12,15,30H,8,11H2,(H,24,28,29)(H,25,26,27).
What are the key properties of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol?
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol has a molecular weight of 424.87 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 19709180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).