3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol

C44H72N14O6 — CID 91181997

IUPAC3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCCNc1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1.CCc1nc(C(CCO)CCO)nc2c(N3CCCCC3)nc(N(CCO)CCO)nc12
InChIInChI=1S/C22H36N8O2.C22H36N6O4/c1-2-23-21-24-17-18(19(26-21)28-9-5-3-6-10-28)25-22(30(13-15-31)14-16-32)27-20(17)29-11-7-4-8-12-29;1-2-17-18-19(24-20(23-17)16(6-12-29)7-13-30)21(27-8-4-3-5-9-27)26-22(25-18)28(10-14-31)11-15-32/h31-32H,2-16H2,1H3,(H,23,24,26);16,29-32H,2-15H2,1H3
InChIKeyYFLMZYGSIZIGEF-UHFFFAOYSA-N
MW893.15 g/mol
LogP2.24
Rot. Bonds21

About 3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol

3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 91181997) has the molecular formula C44H72N14O6 and a molecular weight of 893.15 g/mol. Its IUPAC name is 3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID91181997
Molecular FormulaC44H72N14O6
Molecular Weight893.15 g/mol
Exact Mass892.58
IUPAC Name3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCCNc1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1.CCc1nc(C(CCO)CCO)nc2c(N3CCCCC3)nc(N(CCO)CCO)nc12
InChIInChI=1S/C22H36N8O2.C22H36N6O4/c1-2-23-21-24-17-18(19(26-21)28-9-5-3-6-10-28)25-22(30(13-15-31)14-16-32)27-20(17)29-11-7-4-8-12-29;1-2-17-18-19(24-20(23-17)16(6-12-29)7-13-30)21(27-8-4-3-5-9-27)26-22(25-18)28(10-14-31)11-15-32/h31-32H,2-16H2,1H3,(H,23,24,26);16,29-32H,2-15H2,1H3
InChIKeyYFLMZYGSIZIGEF-UHFFFAOYSA-N
XLogP2.24
TPSA252.73 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.15
LogP ≤ 52.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze 3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol (CID 91181997) is 3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol is CCNc1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1.CCc1nc(C(CCO)CCO)nc2c(N3CCCCC3)nc(N(CCO)CCO)nc12.
What is the InChIKey of 3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is YFLMZYGSIZIGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N8O2.C22H36N6O4/c1-2-23-21-24-17-18(19(26-21)28-9-5-3-6-10-28)25-22(30(13-15-31)14-16-32)27-20(17)29-11-7-4-8-12-29;1-2-17-18-19(24-20(23-17)16(6-12-29)7-13-30)21(27-8-4-3-5-9-27)26-22(25-18)28(10-14-31)11-15-32/h31-32H,2-16H2,1H3,(H,23,24,26);16,29-32H,2-15H2,1H3.
What are the key properties of 3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 893.15 g/mol, XLogP of 2.24, 21 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(2-hydroxyethyl)amino]-8-ethyl-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]pentane-1,5-diol;2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 91181997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).