2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine

C30H48N10O4 — CID 174649721

IUPAC2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine
SMILESNNc1ccccc1.OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIInChI=1S/C24H40N8O4.C6H8N2/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30;7-8-6-4-2-1-3-5-6/h33-36H,1-18H2;1-5,8H,7H2
InChIKeyKCNOKBKOECQGMG-UHFFFAOYSA-N
MW612.78 g/mol
LogP0.95
Rot. Bonds13

About 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine (PubChem CID 174649721) has the molecular formula C30H48N10O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine.

Molecular Properties

Compound Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine
PubChem CID174649721
Molecular FormulaC30H48N10O4
Molecular Weight612.78 g/mol
Exact Mass612.39
IUPAC Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine
SMILESNNc1ccccc1.OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIInChI=1S/C24H40N8O4.C6H8N2/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30;7-8-6-4-2-1-3-5-6/h33-36H,1-18H2;1-5,8H,7H2
InChIKeyKCNOKBKOECQGMG-UHFFFAOYSA-N
XLogP0.95
TPSA183.49 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine?
The IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine (CID 174649721) is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine.
What is the SMILES notation for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine?
The canonical SMILES for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine is NNc1ccccc1.OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1.
What is the InChIKey of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine?
The InChIKey is KCNOKBKOECQGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8O4.C6H8N2/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30;7-8-6-4-2-1-3-5-6/h33-36H,1-18H2;1-5,8H,7H2.
What are the key properties of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine?
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine has a molecular weight of 612.78 g/mol, XLogP of 0.95, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol;phenylhydrazine is sourced from PubChem (CID 174649721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).