2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

C20H32N8O4 — CID 16755981

IUPAC2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(NC2CC2)c2nc(N(CCO)CCO)nc(NC3CC3)c2n1
InChIInChI=1S/C20H32N8O4/c29-9-5-27(6-10-30)19-24-16-15(17(25-19)21-13-1-2-13)23-20(28(7-11-31)8-12-32)26-18(16)22-14-3-4-14/h13-14,29-32H,1-12H2,(H,21,24,25)(H,22,23,26)
InChIKeyDLLWSTUUSIBHQS-UHFFFAOYSA-N
MW448.53 g/mol
LogP-0.85
Rot. Bonds14

About 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16755981) has the molecular formula C20H32N8O4 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID16755981
Molecular FormulaC20H32N8O4
Molecular Weight448.53 g/mol
Exact Mass448.25
IUPAC Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(NC2CC2)c2nc(N(CCO)CCO)nc(NC3CC3)c2n1
InChIInChI=1S/C20H32N8O4/c29-9-5-27(6-10-30)19-24-16-15(17(25-19)21-13-1-2-13)23-20(28(7-11-31)8-12-32)26-18(16)22-14-3-4-14/h13-14,29-32H,1-12H2,(H,21,24,25)(H,22,23,26)
InChIKeyDLLWSTUUSIBHQS-UHFFFAOYSA-N
XLogP-0.85
TPSA163.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500448.53
LogP ≤ 5-0.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 16755981) is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)c1nc(NC2CC2)c2nc(N(CCO)CCO)nc(NC3CC3)c2n1.
What is the InChIKey of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is DLLWSTUUSIBHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8O4/c29-9-5-27(6-10-30)19-24-16-15(17(25-19)21-13-1-2-13)23-20(28(7-11-31)8-12-32)26-18(16)22-14-3-4-14/h13-14,29-32H,1-12H2,(H,21,24,25)(H,22,23,26).
What are the key properties of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 448.53 g/mol, XLogP of -0.85, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(cyclopropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16755981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).